2-[(3S)-3-[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile

C30H28N6O2 — CID 140638806

About 2-[(3S)-3-[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile

2-[(3S)-3-[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile (PubChem CID 140638806) has the molecular formula C30H28N6O2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-[(3S)-3-[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[(3S)-3-[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
• PubChem CID: 140638806
• Molecular Formula: C30H28N6O2
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.23
• IUPAC Name: 2-[(3S)-3-[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
• SMILES: N#CC(=CC1CC1)C(=O)N1CCC[C@H](c2cc3[nH]nc(N)c3c(-c3ccc(Oc4ccccc4)cc3)n2)C1
• InChI: InChI=1S/C30H28N6O2/c31-17-22(15-19-8-9-19)30(37)36-14-4-5-21(18-36)25-16-26-27(29(32)35-34-26)28(33-25)20-10-12-24(13-11-20)38-23-6-2-1-3-7-23/h1-3,6-7,10-13,15-16,19,21H,4-5,8-9,14,18H2,(H3,32,34,35)/t21-/m0/s1
• InChIKey: BDZUOLZLBLOPJI-NRFANRHFSA-N
• XLogP: 5.57
• TPSA: 120.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?

The IUPAC name of 2-[(3S)-3-[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile (CID 140638806) is 2-[(3S)-3-[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile.

What is the SMILES notation for 2-[(3S)-3-[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?

The canonical SMILES for 2-[(3S)-3-[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile is N#CC(=CC1CC1)C(=O)N1CCC[C@H](c2cc3[nH]nc(N)c3c(-c3ccc(Oc4ccccc4)cc3)n2)C1.

What is the InChIKey of 2-[(3S)-3-[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?

The InChIKey is BDZUOLZLBLOPJI-NRFANRHFSA-N. The full InChI is InChI=1S/C30H28N6O2/c31-17-22(15-19-8-9-19)30(37)36-14-4-5-21(18-36)25-16-26-27(29(32)35-34-26)28(33-25)20-10-12-24(13-11-20)38-23-6-2-1-3-7-23/h1-3,6-7,10-13,15-16,19,21H,4-5,8-9,14,18H2,(H3,32,34,35)/t21-/m0/s1.

What are the key properties of 2-[(3S)-3-[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?

2-[(3S)-3-[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile has a molecular weight of 504.59 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile is sourced from PubChem (CID 140638806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).