(2S)-1-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoyl]pyrrolidine-2-carboxamide

C26H28FN5O3 — CID 164956541

IUPAC(2S)-1-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoyl]pyrrolidine-2-carboxamide
SMILESCC1(F)CCN(C(=O)c2cnc3c(ccn3-c3ccc(C(=O)N4CCC[C@H]4C(N)=O)cc3)c2)CC1
InChIInChI=1S/C26H28FN5O3/c1-26(27)9-13-30(14-10-26)24(34)19-15-18-8-12-31(23(18)29-16-19)20-6-4-17(5-7-20)25(35)32-11-2-3-21(32)22(28)33/h4-8,12,15-16,21H,2-3,9-11,13-14H2,1H3,(H2,28,33)/t21-/m0/s1
InChIKeyYNLYTUFWWBISFL-NRFANRHFSA-N
MW477.54 g/mol
LogP3.08
Rot. Bonds4

About (2S)-1-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoyl]pyrrolidine-2-carboxamide

(2S)-1-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 164956541) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is (2S)-1-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoyl]pyrrolidine-2-carboxamide
PubChem CID164956541
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Name(2S)-1-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoyl]pyrrolidine-2-carboxamide
SMILESCC1(F)CCN(C(=O)c2cnc3c(ccn3-c3ccc(C(=O)N4CCC[C@H]4C(N)=O)cc3)c2)CC1
InChIInChI=1S/C26H28FN5O3/c1-26(27)9-13-30(14-10-26)24(34)19-15-18-8-12-31(23(18)29-16-19)20-6-4-17(5-7-20)25(35)32-11-2-3-21(32)22(28)33/h4-8,12,15-16,21H,2-3,9-11,13-14H2,1H3,(H2,28,33)/t21-/m0/s1
InChIKeyYNLYTUFWWBISFL-NRFANRHFSA-N
XLogP3.08
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid
CID 164956538
(4-fluoro-4-methylpiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 164986495
(4,4-difluoropiperidin-1-yl)-[1-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;ethane
CID 156811391
3-chloro-N-(1,1-dioxothian-4-yl)-5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide
CID 164956053
(4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 164780337
4-[5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid
CID 167082153
5-[5-(4-fluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carboxamide
CID 156811048
[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 156811184
2-cyclohexyl-1-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]ethanone
CID 170530612
(1-phenylpyrrolo[2,3-b]pyridin-5-yl)-piperidin-1-ylmethanone
CID 164780325
1-(6-fluoropyridine-3-carbonyl)pyrrolidine-2-carboxamide
CID 63972948
[1-(6-amino-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 156811222

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoyl]pyrrolidine-2-carboxamide (CID 164956541) is (2S)-1-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoyl]pyrrolidine-2-carboxamide is CC1(F)CCN(C(=O)c2cnc3c(ccn3-c3ccc(C(=O)N4CCC[C@H]4C(N)=O)cc3)c2)CC1.
What is the InChIKey of (2S)-1-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is YNLYTUFWWBISFL-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-26(27)9-13-30(14-10-26)24(34)19-15-18-8-12-31(23(18)29-16-19)20-6-4-17(5-7-20)25(35)32-11-2-3-21(32)22(28)33/h4-8,12,15-16,21H,2-3,9-11,13-14H2,1H3,(H2,28,33)/t21-/m0/s1.
What are the key properties of (2S)-1-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoyl]pyrrolidine-2-carboxamide?
(2S)-1-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 164956541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).