methyl N-[1-[1-(cyclopropylmethyl)-2-[4-fluoro-6-(3-iminopiperidine-1-carbonyl)-3-methylpyrazolo[1,5-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate

C33H39FN8O3 — CID 156829956

About methyl N-[1-[1-(cyclopropylmethyl)-2-[4-fluoro-6-(3-iminopiperidine-1-carbonyl)-3-methylpyrazolo[1,5-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate

methyl N-[1-[1-(cyclopropylmethyl)-2-[4-fluoro-6-(3-iminopiperidine-1-carbonyl)-3-methylpyrazolo[1,5-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 156829956) has the molecular formula C33H39FN8O3 and a molecular weight of 614.73 g/mol. Its IUPAC name is methyl N-[1-[1-(cyclopropylmethyl)-2-[4-fluoro-6-(3-iminopiperidine-1-carbonyl)-3-methylpyrazolo[1,5-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[1-[1-(cyclopropylmethyl)-2-[4-fluoro-6-(3-iminopiperidine-1-carbonyl)-3-methylpyrazolo[1,5-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate
• PubChem CID: 156829956
• Molecular Formula: C33H39FN8O3
• Molecular Weight: 614.73 g/mol
• Exact Mass: 614.31
• IUPAC Name: methyl N-[1-[1-(cyclopropylmethyl)-2-[4-fluoro-6-(3-iminopiperidine-1-carbonyl)-3-methylpyrazolo[1,5-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate
• SMILES: [H]/N=C1\CCCN(C(=O)c2cc(F)c3c(C)c(-c4cc5ccc(N6CCC(N(C)C(=O)OC)CC6)nc5n4CC4CC4)nn3c2)C1
• InChI: InChI=1S/C33H39FN8O3/c1-20-29(37-42-18-23(15-26(34)30(20)42)32(43)40-12-4-5-24(35)19-40)27-16-22-8-9-28(36-31(22)41(27)17-21-6-7-21)39-13-10-25(11-14-39)38(2)33(44)45-3/h8-9,15-16,18,21,25,35H,4-7,10-14,17,19H2,1-3H3/b35-24+
• InChIKey: FOXPIGUNPGSTOZ-JWHWKPFMSA-N
• XLogP: 5.13
• TPSA: 112.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.73
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[1-(cyclopropylmethyl)-2-[4-fluoro-6-(3-iminopiperidine-1-carbonyl)-3-methylpyrazolo[1,5-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate?

The IUPAC name of methyl N-[1-[1-(cyclopropylmethyl)-2-[4-fluoro-6-(3-iminopiperidine-1-carbonyl)-3-methylpyrazolo[1,5-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate (CID 156829956) is methyl N-[1-[1-(cyclopropylmethyl)-2-[4-fluoro-6-(3-iminopiperidine-1-carbonyl)-3-methylpyrazolo[1,5-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate.

What is the SMILES notation for methyl N-[1-[1-(cyclopropylmethyl)-2-[4-fluoro-6-(3-iminopiperidine-1-carbonyl)-3-methylpyrazolo[1,5-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate?

The canonical SMILES for methyl N-[1-[1-(cyclopropylmethyl)-2-[4-fluoro-6-(3-iminopiperidine-1-carbonyl)-3-methylpyrazolo[1,5-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate is [H]/N=C1\CCCN(C(=O)c2cc(F)c3c(C)c(-c4cc5ccc(N6CCC(N(C)C(=O)OC)CC6)nc5n4CC4CC4)nn3c2)C1.

What is the InChIKey of methyl N-[1-[1-(cyclopropylmethyl)-2-[4-fluoro-6-(3-iminopiperidine-1-carbonyl)-3-methylpyrazolo[1,5-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate?

The InChIKey is FOXPIGUNPGSTOZ-JWHWKPFMSA-N. The full InChI is InChI=1S/C33H39FN8O3/c1-20-29(37-42-18-23(15-26(34)30(20)42)32(43)40-12-4-5-24(35)19-40)27-16-22-8-9-28(36-31(22)41(27)17-21-6-7-21)39-13-10-25(11-14-39)38(2)33(44)45-3/h8-9,15-16,18,21,25,35H,4-7,10-14,17,19H2,1-3H3/b35-24+.

What are the key properties of methyl N-[1-[1-(cyclopropylmethyl)-2-[4-fluoro-6-(3-iminopiperidine-1-carbonyl)-3-methylpyrazolo[1,5-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate?

methyl N-[1-[1-(cyclopropylmethyl)-2-[4-fluoro-6-(3-iminopiperidine-1-carbonyl)-3-methylpyrazolo[1,5-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 614.73 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[1-(cyclopropylmethyl)-2-[4-fluoro-6-(3-iminopiperidine-1-carbonyl)-3-methylpyrazolo[1,5-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 156829956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).