1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)-8-[5-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide

C41H36F6N16OS — CID 139358508

IUPAC1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)-8-[5-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide
SMILESCC(C)(C)n1cc(C(=O)N[C@H]2CCCN(c3ccnc(-c4cnc5c(-c6cc7c(s6)CCN(c6ccnc(-c8cnc9cnc(C(F)(F)F)cn89)n6)C7)nc(C(F)(F)F)cn45)n3)C2)nn1
InChIInChI=1S/C41H36F6N16OS/c1-39(2,3)63-19-24(57-58-63)38(64)53-23-5-4-11-59(18-23)31-6-9-49-36(55-31)26-15-52-37-34(54-30(21-62(26)37)41(45,46)47)28-13-22-17-60(12-8-27(22)65-28)32-7-10-48-35(56-32)25-14-51-33-16-50-29(20-61(25)33)40(42,43)44/h6-7,9-10,13-16,19-21,23H,4-5,8,11-12,17-18H2,1-3H3,(H,53,64)/t23-/m0/s1
InChIKeyKQXCXCXDSXFHRG-QHCPKHFHSA-N
MW914.90 g/mol
LogP6.76
Rot. Bonds7

About 1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)-8-[5-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide

1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)-8-[5-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide (PubChem CID 139358508) has the molecular formula C41H36F6N16OS and a molecular weight of 914.90 g/mol. Its IUPAC name is 1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)-8-[5-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)-8-[5-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide
PubChem CID139358508
Molecular FormulaC41H36F6N16OS
Molecular Weight914.90 g/mol
Exact Mass914.29
IUPAC Name1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)-8-[5-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide
SMILESCC(C)(C)n1cc(C(=O)N[C@H]2CCCN(c3ccnc(-c4cnc5c(-c6cc7c(s6)CCN(c6ccnc(-c8cnc9cnc(C(F)(F)F)cn89)n6)C7)nc(C(F)(F)F)cn45)n3)C2)nn1
InChIInChI=1S/C41H36F6N16OS/c1-39(2,3)63-19-24(57-58-63)38(64)53-23-5-4-11-59(18-23)31-6-9-49-36(55-31)26-15-52-37-34(54-30(21-62(26)37)41(45,46)47)28-13-22-17-60(12-8-27(22)65-28)32-7-10-48-35(56-32)25-14-51-33-16-50-29(20-61(25)33)40(42,43)44/h6-7,9-10,13-16,19-21,23H,4-5,8,11-12,17-18H2,1-3H3,(H,53,64)/t23-/m0/s1
InChIKeyKQXCXCXDSXFHRG-QHCPKHFHSA-N
XLogP6.76
TPSA178.23 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.90
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze 1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)-8-[5-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)-8-[5-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)-8-[5-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide (CID 139358508) is 1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)-8-[5-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)-8-[5-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)-8-[5-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide is CC(C)(C)n1cc(C(=O)N[C@H]2CCCN(c3ccnc(-c4cnc5c(-c6cc7c(s6)CCN(c6ccnc(-c8cnc9cnc(C(F)(F)F)cn89)n6)C7)nc(C(F)(F)F)cn45)n3)C2)nn1.
What is the InChIKey of 1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)-8-[5-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide?
The InChIKey is KQXCXCXDSXFHRG-QHCPKHFHSA-N. The full InChI is InChI=1S/C41H36F6N16OS/c1-39(2,3)63-19-24(57-58-63)38(64)53-23-5-4-11-59(18-23)31-6-9-49-36(55-31)26-15-52-37-34(54-30(21-62(26)37)41(45,46)47)28-13-22-17-60(12-8-27(22)65-28)32-7-10-48-35(56-32)25-14-51-33-16-50-29(20-61(25)33)40(42,43)44/h6-7,9-10,13-16,19-21,23H,4-5,8,11-12,17-18H2,1-3H3,(H,53,64)/t23-/m0/s1.
What are the key properties of 1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)-8-[5-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide?
1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)-8-[5-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide has a molecular weight of 914.90 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)-8-[5-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide is sourced from PubChem (CID 139358508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).