4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C72H98F2N18O8S — CID 160569993

About 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 160569993) has the molecular formula C72H98F2N18O8S and a molecular weight of 1413.76 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 160569993
• Molecular Formula: C72H98F2N18O8S
• Molecular Weight: 1413.76 g/mol
• Exact Mass: 1412.75
• IUPAC Name: 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: CCS(=O)(=O)c1cncc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC)ncc23)c1.COC[C@H](C)Nc1ncc2c(-c3ccc(N4CCN(C)CC4)nc3)cc(C3CCC(C)CC3)n2n1.C[C@@H](COC(F)F)Nc1ncc2c(-c3cnn(C4COC4)c3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C27H39N7O.C23H31N5O4S.C22H28F2N6O3/c1-19-5-7-21(8-6-19)24-15-23(25-17-29-27(31-34(24)25)30-20(2)18-35-4)22-9-10-26(28-16-22)33-13-11-32(3)12-14-33;1-4-33(30,31)19-9-17(11-24-12-19)20-10-21(16-5-7-18(29)8-6-16)28-22(20)13-25-23(27-28)26-15(2)14-32-3;1-13(10-33-21(23)24)27-22-25-8-20-18(15-7-26-29(9-15)16-11-32-12-16)6-19(30(20)28-22)14-2-4-17(31)5-3-14/h9-10,15-17,19-21H,5-8,11-14,18H2,1-4H3,(H,30,31);9-13,15-16,18,29H,4-8,14H2,1-3H3,(H,26,27);6-9,13-14,16-17,21,31H,2-5,10-12H2,1H3,(H,27,28)/t19?,20-,21?;15-,16?,18?;13-,14?,17?/m000/s1
• InChIKey: RAKPRXUGTVFTQC-NTPBWWLQSA-N
• XLogP: 10.56
• TPSA: 288.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1413.76
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 160569993) is 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is CCS(=O)(=O)c1cncc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC)ncc23)c1.COC[C@H](C)Nc1ncc2c(-c3ccc(N4CCN(C)CC4)nc3)cc(C3CCC(C)CC3)n2n1.C[C@@H](COC(F)F)Nc1ncc2c(-c3cnn(C4COC4)c3)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is RAKPRXUGTVFTQC-NTPBWWLQSA-N. The full InChI is InChI=1S/C27H39N7O.C23H31N5O4S.C22H28F2N6O3/c1-19-5-7-21(8-6-19)24-15-23(25-17-29-27(31-34(24)25)30-20(2)18-35-4)22-9-10-26(28-16-22)33-13-11-32(3)12-14-33;1-4-33(30,31)19-9-17(11-24-12-19)20-10-21(16-5-7-18(29)8-6-16)28-22(20)13-25-23(27-28)26-15(2)14-32-3;1-13(10-33-21(23)24)27-22-25-8-20-18(15-7-26-29(9-15)16-11-32-12-16)6-19(30(20)28-22)14-2-4-17(31)5-3-14/h9-10,15-17,19-21H,5-8,11-14,18H2,1-4H3,(H,30,31);9-13,15-16,18,29H,4-8,14H2,1-3H3,(H,26,27);6-9,13-14,16-17,21,31H,2-5,10-12H2,1H3,(H,27,28)/t19?,20-,21?;15-,16?,18?;13-,14?,17?/m000/s1.

What are the key properties of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 1413.76 g/mol, XLogP of 10.56, 23 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 160569993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).