1-[[3-[[2-[4-[[1-[[2-cyano-1-[[3-[[5-[4-[[1-[[2-cyano-1-[[(2S,4S)-2,4-dimethyl-3-(oxan-4-ylamino)-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]cyclopropyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C104H110F9N23OS3 — CID 166862874

About 1-[[3-[[2-[4-[[1-[[2-cyano-1-[[3-[[5-[4-[[1-[[2-cyano-1-[[(2S,4S)-2,4-dimethyl-3-(oxan-4-ylamino)-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]cyclopropyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

1-[[3-[[2-[4-[[1-[[2-cyano-1-[[3-[[5-[4-[[1-[[2-cyano-1-[[(2S,4S)-2,4-dimethyl-3-(oxan-4-ylamino)-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]cyclopropyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 166862874) has the molecular formula C104H110F9N23OS3 and a molecular weight of 1965.37 g/mol. Its IUPAC name is 1-[[3-[[2-[4-[[1-[[2-cyano-1-[[3-[[5-[4-[[1-[[2-cyano-1-[[(2S,4S)-2,4-dimethyl-3-(oxan-4-ylamino)-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]cyclopropyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 1-[[3-[[2-[4-[[1-[[2-cyano-1-[[3-[[5-[4-[[1-[[2-cyano-1-[[(2S,4S)-2,4-dimethyl-3-(oxan-4-ylamino)-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]cyclopropyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 166862874
• Molecular Formula: C104H110F9N23OS3
• Molecular Weight: 1965.37 g/mol
• Exact Mass: 1963.83
• IUPAC Name: 1-[[3-[[2-[4-[[1-[[2-cyano-1-[[3-[[5-[4-[[1-[[2-cyano-1-[[(2S,4S)-2,4-dimethyl-3-(oxan-4-ylamino)-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]cyclopropyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: Cc1c(CN2CCC(Nc3nc(C4CC4NC45CC(Cn6c(C#N)cc7c(C)c(CN8CCC(Nc9ncnc%10sc(CC(F)(F)F)cc9%10)CC8)ccc76)(C4)C5)nc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC12CC(Nc3cnc(-c4nc(NC5CCN(Cc6ccc7c(cc(C#N)n7CC78CC(NC9CCOCC9)([C@H]7C)[C@H]8C)c6C)CC5)c5cc(CC(F)(F)F)sc5n4)cn3)(C1)C2
• InChI: InChI=1S/C104H110F9N23OS3/c1-57-62(43-131-20-12-65(13-21-131)121-88-79-31-72(35-102(105,106)107)138-93(79)120-56-119-88)6-9-84-75(57)28-69(38-114)134(84)53-96-46-98(47-96,48-96)129-82-34-78(82)89-124-90(80-32-73(36-103(108,109)110)139-94(80)126-89)122-66-14-22-132(23-15-66)44-63-7-10-85-76(58(63)2)29-70(39-115)135(85)54-97-49-99(50-97,51-97)130-87-42-117-83(41-118-87)92-125-91(81-33-74(37-104(111,112)113)140-95(81)127-92)123-67-16-24-133(25-17-67)45-64-8-11-86-77(59(64)3)30-71(40-116)136(86)55-100-52-101(60(100)4,61(100)5)128-68-18-26-137-27-19-68/h6-11,28-33,41-42,56,60-61,65-68,78,82,128-129H,12-27,34-37,43-55H2,1-5H3,(H,118,130)(H,119,120,121)(H,122,124,126)(H,123,125,127)/t60-,61-,78?,82?,96?,97?,98?,99?,100?,101?/m0/s1
• InChIKey: WDXQABMWMOOJNT-PFNKZESZSA-N
• XLogP: 20.39
• TPSA: 280.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 29
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1965.37
LogP ≤ 5	20.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[2-[4-[[1-[[2-cyano-1-[[3-[[5-[4-[[1-[[2-cyano-1-[[(2S,4S)-2,4-dimethyl-3-(oxan-4-ylamino)-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]cyclopropyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The IUPAC name of 1-[[3-[[2-[4-[[1-[[2-cyano-1-[[3-[[5-[4-[[1-[[2-cyano-1-[[(2S,4S)-2,4-dimethyl-3-(oxan-4-ylamino)-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]cyclopropyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 166862874) is 1-[[3-[[2-[4-[[1-[[2-cyano-1-[[3-[[5-[4-[[1-[[2-cyano-1-[[(2S,4S)-2,4-dimethyl-3-(oxan-4-ylamino)-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]cyclopropyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

What is the SMILES notation for 1-[[3-[[2-[4-[[1-[[2-cyano-1-[[3-[[5-[4-[[1-[[2-cyano-1-[[(2S,4S)-2,4-dimethyl-3-(oxan-4-ylamino)-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]cyclopropyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The canonical SMILES for 1-[[3-[[2-[4-[[1-[[2-cyano-1-[[3-[[5-[4-[[1-[[2-cyano-1-[[(2S,4S)-2,4-dimethyl-3-(oxan-4-ylamino)-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]cyclopropyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is Cc1c(CN2CCC(Nc3nc(C4CC4NC45CC(Cn6c(C#N)cc7c(C)c(CN8CCC(Nc9ncnc%10sc(CC(F)(F)F)cc9%10)CC8)ccc76)(C4)C5)nc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC12CC(Nc3cnc(-c4nc(NC5CCN(Cc6ccc7c(cc(C#N)n7CC78CC(NC9CCOCC9)([C@H]7C)[C@H]8C)c6C)CC5)c5cc(CC(F)(F)F)sc5n4)cn3)(C1)C2.

What is the InChIKey of 1-[[3-[[2-[4-[[1-[[2-cyano-1-[[3-[[5-[4-[[1-[[2-cyano-1-[[(2S,4S)-2,4-dimethyl-3-(oxan-4-ylamino)-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]cyclopropyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The InChIKey is WDXQABMWMOOJNT-PFNKZESZSA-N. The full InChI is InChI=1S/C104H110F9N23OS3/c1-57-62(43-131-20-12-65(13-21-131)121-88-79-31-72(35-102(105,106)107)138-93(79)120-56-119-88)6-9-84-75(57)28-69(38-114)134(84)53-96-46-98(47-96,48-96)129-82-34-78(82)89-124-90(80-32-73(36-103(108,109)110)139-94(80)126-89)122-66-14-22-132(23-15-66)44-63-7-10-85-76(58(63)2)29-70(39-115)135(85)54-97-49-99(50-97,51-97)130-87-42-117-83(41-118-87)92-125-91(81-33-74(37-104(111,112)113)140-95(81)127-92)123-67-16-24-133(25-17-67)45-64-8-11-86-77(59(64)3)30-71(40-116)136(86)55-100-52-101(60(100)4,61(100)5)128-68-18-26-137-27-19-68/h6-11,28-33,41-42,56,60-61,65-68,78,82,128-129H,12-27,34-37,43-55H2,1-5H3,(H,118,130)(H,119,120,121)(H,122,124,126)(H,123,125,127)/t60-,61-,78?,82?,96?,97?,98?,99?,100?,101?/m0/s1.

What are the key properties of 1-[[3-[[2-[4-[[1-[[2-cyano-1-[[3-[[5-[4-[[1-[[2-cyano-1-[[(2S,4S)-2,4-dimethyl-3-(oxan-4-ylamino)-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]cyclopropyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

1-[[3-[[2-[4-[[1-[[2-cyano-1-[[3-[[5-[4-[[1-[[2-cyano-1-[[(2S,4S)-2,4-dimethyl-3-(oxan-4-ylamino)-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]cyclopropyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 1965.37 g/mol, XLogP of 20.39, 29 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[[2-[4-[[1-[[2-cyano-1-[[3-[[5-[4-[[1-[[2-cyano-1-[[(2S,4S)-2,4-dimethyl-3-(oxan-4-ylamino)-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methylindol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-yl]cyclopropyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 166862874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).