[(3R)-3-aminopiperidin-1-yl]-[2-[6-(2-chloro-3-hydroxyphenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone

C₃₁H₃₀ClFN₆O₂ — CID 156829087

About [(3R)-3-aminopiperidin-1-yl]-[2-[6-(2-chloro-3-hydroxyphenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone

[(3R)-3-aminopiperidin-1-yl]-[2-[6-(2-chloro-3-hydroxyphenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (PubChem CID 156829087) has the molecular formula C₃₁H₃₀ClFN₆O₂ and a molecular weight of 573.07 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[2-[6-(2-chloro-3-hydroxyphenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-aminopiperidin-1-yl]-[2-[6-(2-chloro-3-hydroxyphenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
• PubChem CID: 156829087
• Molecular Formula: C₃₁H₃₀ClFN₆O₂
• Molecular Weight: 573.07 g/mol
• Exact Mass: 572.21
• IUPAC Name: [(3R)-3-aminopiperidin-1-yl]-[2-[6-(2-chloro-3-hydroxyphenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
• SMILES: Cc1c(-c2cc3ccc(-c4cccc(O)c4Cl)nc3n2CC2CC2)nn2cc(C(=O)N3CCC[C@@H](N)C3)cc(F)c12
• InChI: InChI=1S/C31H30ClFN6O2/c1-17-28(36-39-15-20(12-23(33)29(17)39)31(41)37-11-3-4-21(34)16-37)25-13-19-9-10-24(22-5-2-6-26(40)27(22)32)35-30(19)38(25)14-18-7-8-18/h2,5-6,9-10,12-13,15,18,21,40H,3-4,7-8,11,14,16,34H2,1H3/t21-/m1/s1
• InChIKey: IJLJUQZPTWRFBL-OAQYLSRUSA-N
• XLogP: 5.80
• TPSA: 101.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.07
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[6-(2-chloro-3-hydroxyphenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?

The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[6-(2-chloro-3-hydroxyphenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (CID 156829087) is [(3R)-3-aminopiperidin-1-yl]-[2-[6-(2-chloro-3-hydroxyphenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone.

What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[2-[6-(2-chloro-3-hydroxyphenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?

The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[2-[6-(2-chloro-3-hydroxyphenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone is Cc1c(-c2cc3ccc(-c4cccc(O)c4Cl)nc3n2CC2CC2)nn2cc(C(=O)N3CCC[C@@H](N)C3)cc(F)c12.

What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[2-[6-(2-chloro-3-hydroxyphenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?

The InChIKey is IJLJUQZPTWRFBL-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H30ClFN6O2/c1-17-28(36-39-15-20(12-23(33)29(17)39)31(41)37-11-3-4-21(34)16-37)25-13-19-9-10-24(22-5-2-6-26(40)27(22)32)35-30(19)38(25)14-18-7-8-18/h2,5-6,9-10,12-13,15,18,21,40H,3-4,7-8,11,14,16,34H2,1H3/t21-/m1/s1.

What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[2-[6-(2-chloro-3-hydroxyphenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?

[(3R)-3-aminopiperidin-1-yl]-[2-[6-(2-chloro-3-hydroxyphenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone has a molecular weight of 573.07 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-aminopiperidin-1-yl]-[2-[6-(2-chloro-3-hydroxyphenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone is sourced from PubChem (CID 156829087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156829087 — identifiers, structure, computed properties (public domain)

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