(1R,5S)-3-[[4-[[4-[2-[(5S)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]acetyl]pyrazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]methyl]pyrazole-4-carboxylic acid

C43H44N8O5 — CID 157170409

About (1R,5S)-3-[[4-[[4-[2-[(5S)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]acetyl]pyrazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]methyl]pyrazole-4-carboxylic acid

(1R,5S)-3-[[4-[[4-[2-[(5S)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]acetyl]pyrazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 157170409) has the molecular formula C43H44N8O5 and a molecular weight of 752.88 g/mol. Its IUPAC name is (1R,5S)-3-[[4-[[4-[2-[(5S)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]acetyl]pyrazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: (1R,5S)-3-[[4-[[4-[2-[(5S)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]acetyl]pyrazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]methyl]pyrazole-4-carboxylic acid
• PubChem CID: 157170409
• Molecular Formula: C43H44N8O5
• Molecular Weight: 752.88 g/mol
• Exact Mass: 752.34
• IUPAC Name: (1R,5S)-3-[[4-[[4-[2-[(5S)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]acetyl]pyrazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]methyl]pyrazole-4-carboxylic acid
• SMILES: Nc1ccc2c(n1)CC[C@H]2CC(=O)c1cnn(Cc2ccc(CN3C[C@H]4C[C@H]4C3=O)cc2)c1.O=C(O)c1cnn(Cc2ccc(CN3C[C@H]4C[C@H]4C3=O)cc2)c1
• InChI: InChI=1S/C26H27N5O2.C17H17N3O3/c27-25-8-6-21-18(5-7-23(21)29-25)10-24(32)20-11-28-31(15-20)13-17-3-1-16(2-4-17)12-30-14-19-9-22(19)26(30)33;21-16-15-5-13(15)9-19(16)7-11-1-3-12(4-2-11)8-20-10-14(6-18-20)17(22)23/h1-4,6,8,11,15,18-19,22H,5,7,9-10,12-14H2,(H2,27,29);1-4,6,10,13,15H,5,7-9H2,(H,22,23)/t18-,19+,22+;13-,15-/m01/s1
• InChIKey: ANKAMOQMZVLWCV-ANAXUHAMSA-N
• XLogP: 4.80
• TPSA: 169.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.88
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[[4-[[4-[2-[(5S)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]acetyl]pyrazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]methyl]pyrazole-4-carboxylic acid?

The IUPAC name of (1R,5S)-3-[[4-[[4-[2-[(5S)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]acetyl]pyrazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]methyl]pyrazole-4-carboxylic acid (CID 157170409) is (1R,5S)-3-[[4-[[4-[2-[(5S)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]acetyl]pyrazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]methyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for (1R,5S)-3-[[4-[[4-[2-[(5S)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]acetyl]pyrazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]methyl]pyrazole-4-carboxylic acid?

The canonical SMILES for (1R,5S)-3-[[4-[[4-[2-[(5S)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]acetyl]pyrazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]methyl]pyrazole-4-carboxylic acid is Nc1ccc2c(n1)CC[C@H]2CC(=O)c1cnn(Cc2ccc(CN3C[C@H]4C[C@H]4C3=O)cc2)c1.O=C(O)c1cnn(Cc2ccc(CN3C[C@H]4C[C@H]4C3=O)cc2)c1.

What is the InChIKey of (1R,5S)-3-[[4-[[4-[2-[(5S)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]acetyl]pyrazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]methyl]pyrazole-4-carboxylic acid?

The InChIKey is ANKAMOQMZVLWCV-ANAXUHAMSA-N. The full InChI is InChI=1S/C26H27N5O2.C17H17N3O3/c27-25-8-6-21-18(5-7-23(21)29-25)10-24(32)20-11-28-31(15-20)13-17-3-1-16(2-4-17)12-30-14-19-9-22(19)26(30)33;21-16-15-5-13(15)9-19(16)7-11-1-3-12(4-2-11)8-20-10-14(6-18-20)17(22)23/h1-4,6,8,11,15,18-19,22H,5,7,9-10,12-14H2,(H2,27,29);1-4,6,10,13,15H,5,7-9H2,(H,22,23)/t18-,19+,22+;13-,15-/m01/s1.

What are the key properties of (1R,5S)-3-[[4-[[4-[2-[(5S)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]acetyl]pyrazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]methyl]pyrazole-4-carboxylic acid?

(1R,5S)-3-[[4-[[4-[2-[(5S)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]acetyl]pyrazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 752.88 g/mol, XLogP of 4.80, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-[[4-[[4-[2-[(5S)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]acetyl]pyrazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 157170409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).