N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide

C22H23F2N9O — CID 140932719

IUPACN-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide
SMILESCc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)N[C@@H]2CCc3c2ccnc3N)nn1
InChIInChI=1S/C22H23F2N9O/c1-11-12(6-27-21(28-11)32-8-15-16(9-32)22(15,23)24)7-33-10-18(30-31-33)20(34)29-17-3-2-14-13(17)4-5-26-19(14)25/h4-6,10,15-17H,2-3,7-9H2,1H3,(H2,25,26)(H,29,34)/t15?,16?,17-/m1/s1
InChIKeyVXAWZPOADYEPMZ-OFLPRAFFSA-N
MW467.48 g/mol
LogP1.52
Rot. Bonds5

About N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide

N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide (PubChem CID 140932719) has the molecular formula C22H23F2N9O and a molecular weight of 467.48 g/mol. Its IUPAC name is N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide
PubChem CID140932719
Molecular FormulaC22H23F2N9O
Molecular Weight467.48 g/mol
Exact Mass467.20
IUPAC NameN-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide
SMILESCc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)N[C@@H]2CCc3c2ccnc3N)nn1
InChIInChI=1S/C22H23F2N9O/c1-11-12(6-27-21(28-11)32-8-15-16(9-32)22(15,23)24)7-33-10-18(30-31-33)20(34)29-17-3-2-14-13(17)4-5-26-19(14)25/h4-6,10,15-17H,2-3,7-9H2,1H3,(H2,25,26)(H,29,34)/t15?,16?,17-/m1/s1
InChIKeyVXAWZPOADYEPMZ-OFLPRAFFSA-N
XLogP1.52
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide with MolForge

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US10640486, Example 41
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US10640486, Example 42
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Frequently Asked Questions

What is the IUPAC name of N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide?
The IUPAC name of N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide (CID 140932719) is N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide is Cc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)N[C@@H]2CCc3c2ccnc3N)nn1.
What is the InChIKey of N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide?
The InChIKey is VXAWZPOADYEPMZ-OFLPRAFFSA-N. The full InChI is InChI=1S/C22H23F2N9O/c1-11-12(6-27-21(28-11)32-8-15-16(9-32)22(15,23)24)7-33-10-18(30-31-33)20(34)29-17-3-2-14-13(17)4-5-26-19(14)25/h4-6,10,15-17H,2-3,7-9H2,1H3,(H2,25,26)(H,29,34)/t15?,16?,17-/m1/s1.
What are the key properties of N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide?
N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide has a molecular weight of 467.48 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 140932719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).