(3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-methyl-3-pyridinyl]-3,5-dimethyl-1-(thian-4-yl)piperidin-4-ol

C25H31FN4OS — CID 170614339

IUPAC(3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-methyl-3-pyridinyl]-3,5-dimethyl-1-(thian-4-yl)piperidin-4-ol
SMILESCc1cc(-c2ccnc3[nH]cc(F)c23)ncc1C1(O)[C@H](C)CN(C2CCSCC2)C[C@@H]1C
InChIInChI=1S/C25H31FN4OS/c1-15-10-22(19-4-7-27-24-23(19)21(26)12-29-24)28-11-20(15)25(31)16(2)13-30(14-17(25)3)18-5-8-32-9-6-18/h4,7,10-12,16-18,31H,5-6,8-9,13-14H2,1-3H3,(H,27,29)/t16-,17+,25?
InChIKeyUKLVCQRRUJRCIR-BXQQJGBQSA-N
MW454.62 g/mol
LogP4.74
Rot. Bonds3

About (3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-methyl-3-pyridinyl]-3,5-dimethyl-1-(thian-4-yl)piperidin-4-ol

(3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-methyl-3-pyridinyl]-3,5-dimethyl-1-(thian-4-yl)piperidin-4-ol (PubChem CID 170614339) has the molecular formula C25H31FN4OS and a molecular weight of 454.62 g/mol. Its IUPAC name is (3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-methyl-3-pyridinyl]-3,5-dimethyl-1-(thian-4-yl)piperidin-4-ol.

Molecular Properties

Compound Name(3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-methyl-3-pyridinyl]-3,5-dimethyl-1-(thian-4-yl)piperidin-4-ol
PubChem CID170614339
Molecular FormulaC25H31FN4OS
Molecular Weight454.62 g/mol
Exact Mass454.22
IUPAC Name(3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-methyl-3-pyridinyl]-3,5-dimethyl-1-(thian-4-yl)piperidin-4-ol
SMILESCc1cc(-c2ccnc3[nH]cc(F)c23)ncc1C1(O)[C@H](C)CN(C2CCSCC2)C[C@@H]1C
InChIInChI=1S/C25H31FN4OS/c1-15-10-22(19-4-7-27-24-23(19)21(26)12-29-24)28-11-20(15)25(31)16(2)13-30(14-17(25)3)18-5-8-32-9-6-18/h4,7,10-12,16-18,31H,5-6,8-9,13-14H2,1-3H3,(H,27,29)/t16-,17+,25?
InChIKeyUKLVCQRRUJRCIR-BXQQJGBQSA-N
XLogP4.74
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-methyl-3-pyridinyl]-3,5-dimethyl-1-(thian-4-yl)piperidin-4-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-4-phenylpiperidin-4-ol
CID 58293114
4-(3-methylphenyl)-1-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperidin-4-ol
CID 46954836
1H-Pyrrolo[2,3-b]pyridine-5-methanol, 4-(4-fluorophenyl)-6-(1-methylethyl)-
CID 14994383
2-(1-(6-(4-hydroxy-1-methylpiperidin-4-yl)pyridin-3-yl)ethylamino)-4-(5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile
CID 57465845
1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol
CID 58087511
2-[2-fluoro-4-[(1R)-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]phenyl]propan-2-ol
CID 58305235
2-[2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]phenyl]propan-2-ol
CID 58305263
4-[5-[1-[[5-amino-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]pyridin-2-yl]-1-methylpiperidin-4-ol
CID 68188532
2-(12-Fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)propan-2-ol
CID 68302698
1-[2-amino-6-[5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol
CID 68311418
[2,6-Difluoro-4-[2-(pyridin-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol
CID 68989393
[2,6-Difluoro-4-[2-(pyridin-4-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol
CID 68989540

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-methyl-3-pyridinyl]-3,5-dimethyl-1-(thian-4-yl)piperidin-4-ol?
The IUPAC name of (3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-methyl-3-pyridinyl]-3,5-dimethyl-1-(thian-4-yl)piperidin-4-ol (CID 170614339) is (3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-methyl-3-pyridinyl]-3,5-dimethyl-1-(thian-4-yl)piperidin-4-ol.
What is the SMILES notation for (3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-methyl-3-pyridinyl]-3,5-dimethyl-1-(thian-4-yl)piperidin-4-ol?
The canonical SMILES for (3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-methyl-3-pyridinyl]-3,5-dimethyl-1-(thian-4-yl)piperidin-4-ol is Cc1cc(-c2ccnc3[nH]cc(F)c23)ncc1C1(O)[C@H](C)CN(C2CCSCC2)C[C@@H]1C.
What is the InChIKey of (3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-methyl-3-pyridinyl]-3,5-dimethyl-1-(thian-4-yl)piperidin-4-ol?
The InChIKey is UKLVCQRRUJRCIR-BXQQJGBQSA-N. The full InChI is InChI=1S/C25H31FN4OS/c1-15-10-22(19-4-7-27-24-23(19)21(26)12-29-24)28-11-20(15)25(31)16(2)13-30(14-17(25)3)18-5-8-32-9-6-18/h4,7,10-12,16-18,31H,5-6,8-9,13-14H2,1-3H3,(H,27,29)/t16-,17+,25?.
What are the key properties of (3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-methyl-3-pyridinyl]-3,5-dimethyl-1-(thian-4-yl)piperidin-4-ol?
(3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-methyl-3-pyridinyl]-3,5-dimethyl-1-(thian-4-yl)piperidin-4-ol has a molecular weight of 454.62 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-methyl-3-pyridinyl]-3,5-dimethyl-1-(thian-4-yl)piperidin-4-ol is sourced from PubChem (CID 170614339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).