4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide

C33H33F2N7O2 — CID 156828887

IUPAC4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide
SMILESCc1cc(C(N)=O)c(F)cc1-c1ccc2cc(-c3nn4cc(C(=O)N5CCC[C@@H](N)C5)cc(F)c4c3C)n(CC3CC3)c2n1
InChIInChI=1S/C33H33F2N7O2/c1-17-10-24(31(37)43)25(34)13-23(17)27-8-7-20-12-28(41(32(20)38-27)14-19-5-6-19)29-18(2)30-26(35)11-21(15-42(30)39-29)33(44)40-9-3-4-22(36)16-40/h7-8,10-13,15,19,22H,3-6,9,14,16,36H2,1-2H3,(H2,37,43)/t22-/m1/s1
InChIKeyAABZZNUUBZZERX-JOCHJYFZSA-N
MW597.67 g/mol
LogP4.99
Rot. Bonds6

About 4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide

4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide (PubChem CID 156828887) has the molecular formula C33H33F2N7O2 and a molecular weight of 597.67 g/mol. Its IUPAC name is 4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide.

Molecular Properties

Compound Name4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide
PubChem CID156828887
Molecular FormulaC33H33F2N7O2
Molecular Weight597.67 g/mol
Exact Mass597.27
IUPAC Name4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide
SMILESCc1cc(C(N)=O)c(F)cc1-c1ccc2cc(-c3nn4cc(C(=O)N5CCC[C@@H](N)C5)cc(F)c4c3C)n(CC3CC3)c2n1
InChIInChI=1S/C33H33F2N7O2/c1-17-10-24(31(37)43)25(34)13-23(17)27-8-7-20-12-28(41(32(20)38-27)14-19-5-6-19)29-18(2)30-26(35)11-21(15-42(30)39-29)33(44)40-9-3-4-22(36)16-40/h7-8,10-13,15,19,22H,3-6,9,14,16,36H2,1-2H3,(H2,37,43)/t22-/m1/s1
InChIKeyAABZZNUUBZZERX-JOCHJYFZSA-N
XLogP4.99
TPSA124.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.67
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide?
The IUPAC name of 4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide (CID 156828887) is 4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide.
What is the SMILES notation for 4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide?
The canonical SMILES for 4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide is Cc1cc(C(N)=O)c(F)cc1-c1ccc2cc(-c3nn4cc(C(=O)N5CCC[C@@H](N)C5)cc(F)c4c3C)n(CC3CC3)c2n1.
What is the InChIKey of 4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide?
The InChIKey is AABZZNUUBZZERX-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H33F2N7O2/c1-17-10-24(31(37)43)25(34)13-23(17)27-8-7-20-12-28(41(32(20)38-27)14-19-5-6-19)29-18(2)30-26(35)11-21(15-42(30)39-29)33(44)40-9-3-4-22(36)16-40/h7-8,10-13,15,19,22H,3-6,9,14,16,36H2,1-2H3,(H2,37,43)/t22-/m1/s1.
What are the key properties of 4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide?
4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide has a molecular weight of 597.67 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide is sourced from PubChem (CID 156828887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).