3-[2-amino-6-[1-[[6-[(2R)-2-carboxypyrrolidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-hydroxycyclopentyl]benzonitrilium

C47H41F2N16O3+ — CID 170200311

About 3-[2-amino-6-[1-[[6-[(2R)-2-carboxypyrrolidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-hydroxycyclopentyl]benzonitrilium

3-[2-amino-6-[1-[[6-[(2R)-2-carboxypyrrolidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-hydroxycyclopentyl]benzonitrilium (PubChem CID 170200311) has the molecular formula C47H41F2N16O3+ and a molecular weight of 915.95 g/mol. Its IUPAC name is 3-[2-amino-6-[1-[[6-[(2R)-2-carboxypyrrolidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-hydroxycyclopentyl]benzonitrilium.

Molecular Properties

• Compound Name: 3-[2-amino-6-[1-[[6-[(2R)-2-carboxypyrrolidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-hydroxycyclopentyl]benzonitrilium
• PubChem CID: 170200311
• Molecular Formula: C47H41F2N16O3+
• Molecular Weight: 915.95 g/mol
• Exact Mass: 915.35
• IUPAC Name: 3-[2-amino-6-[1-[[6-[(2R)-2-carboxypyrrolidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-hydroxycyclopentyl]benzonitrilium
• SMILES: Nc1nc(-c2cccc(C#[N+]C3CCC(O)(c4cccc(Cn5cc(-c6cc(-c7cccc(F)c7F)nc(N)n6)nn5)n4)C3)c2)cc(-c2cn(Cc3cccc(N4CCC[C@@H]4C(=O)O)n3)nn2)n1
• InChI: InChI=1S/C47H40F2N16O3/c48-33-11-4-10-32(43(33)49)35-20-37(58-46(51)56-35)39-26-63(61-60-39)23-30-8-2-13-41(53-30)47(68)16-15-29(21-47)52-22-27-6-1-7-28(18-27)34-19-36(57-45(50)55-34)38-25-64(62-59-38)24-31-9-3-14-42(54-31)65-17-5-12-40(65)44(66)67/h1-4,6-11,13-14,18-20,25-26,29,40,68H,5,12,15-17,21,23-24H2,(H4-,50,51,55,56,57,58,66,67)/p+1/t29?,40-,47?/m1/s1
• InChIKey: SDCIRSDKGXIWIG-AQVZVSKVSA-O
• XLogP: 5.62
• TPSA: 255.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.95
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[1-[[6-[(2R)-2-carboxypyrrolidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-hydroxycyclopentyl]benzonitrilium?

The IUPAC name of 3-[2-amino-6-[1-[[6-[(2R)-2-carboxypyrrolidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-hydroxycyclopentyl]benzonitrilium (CID 170200311) is 3-[2-amino-6-[1-[[6-[(2R)-2-carboxypyrrolidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-hydroxycyclopentyl]benzonitrilium.

What is the SMILES notation for 3-[2-amino-6-[1-[[6-[(2R)-2-carboxypyrrolidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-hydroxycyclopentyl]benzonitrilium?

The canonical SMILES for 3-[2-amino-6-[1-[[6-[(2R)-2-carboxypyrrolidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-hydroxycyclopentyl]benzonitrilium is Nc1nc(-c2cccc(C#[N+]C3CCC(O)(c4cccc(Cn5cc(-c6cc(-c7cccc(F)c7F)nc(N)n6)nn5)n4)C3)c2)cc(-c2cn(Cc3cccc(N4CCC[C@@H]4C(=O)O)n3)nn2)n1.

What is the InChIKey of 3-[2-amino-6-[1-[[6-[(2R)-2-carboxypyrrolidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-hydroxycyclopentyl]benzonitrilium?

The InChIKey is SDCIRSDKGXIWIG-AQVZVSKVSA-O. The full InChI is InChI=1S/C47H40F2N16O3/c48-33-11-4-10-32(43(33)49)35-20-37(58-46(51)56-35)39-26-63(61-60-39)23-30-8-2-13-41(53-30)47(68)16-15-29(21-47)52-22-27-6-1-7-28(18-27)34-19-36(57-45(50)55-34)38-25-64(62-59-38)24-31-9-3-14-42(54-31)65-17-5-12-40(65)44(66)67/h1-4,6-11,13-14,18-20,25-26,29,40,68H,5,12,15-17,21,23-24H2,(H4-,50,51,55,56,57,58,66,67)/p+1/t29?,40-,47?/m1/s1.

What are the key properties of 3-[2-amino-6-[1-[[6-[(2R)-2-carboxypyrrolidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-hydroxycyclopentyl]benzonitrilium?

3-[2-amino-6-[1-[[6-[(2R)-2-carboxypyrrolidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-hydroxycyclopentyl]benzonitrilium has a molecular weight of 915.95 g/mol, XLogP of 5.62, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-amino-6-[1-[[6-[(2R)-2-carboxypyrrolidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-hydroxycyclopentyl]benzonitrilium is sourced from PubChem (CID 170200311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).