[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone

C24H25ClF2N4O4S — CID 166667347

IUPAC[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1cnc2c(ccn2-c2cc(Cl)cc(C(=O)N3CCS(O)(O)CC3)c2)c1)N1CCC(F)(F)CC1
InChIInChI=1S/C24H25ClF2N4O4S/c25-19-12-17(22(32)30-7-9-36(34,35)10-8-30)13-20(14-19)31-4-1-16-11-18(15-28-21(16)31)23(33)29-5-2-24(26,27)3-6-29/h1,4,11-15,34-35H,2-3,5-10H2
InChIKeyTXCRTZDPLZCHHR-UHFFFAOYSA-N
MW539.00 g/mol
LogP4.76
Rot. Bonds3

About [3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone

[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone (PubChem CID 166667347) has the molecular formula C24H25ClF2N4O4S and a molecular weight of 539.00 g/mol. Its IUPAC name is [3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone
PubChem CID166667347
Molecular FormulaC24H25ClF2N4O4S
Molecular Weight539.00 g/mol
Exact Mass538.13
IUPAC Name[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1cnc2c(ccn2-c2cc(Cl)cc(C(=O)N3CCS(O)(O)CC3)c2)c1)N1CCC(F)(F)CC1
InChIInChI=1S/C24H25ClF2N4O4S/c25-19-12-17(22(32)30-7-9-36(34,35)10-8-30)13-20(14-19)31-4-1-16-11-18(15-28-21(16)31)23(33)29-5-2-24(26,27)3-6-29/h1,4,11-15,34-35H,2-3,5-10H2
InChIKeyTXCRTZDPLZCHHR-UHFFFAOYSA-N
XLogP4.76
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.00
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone with MolForge

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Related Compounds

[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 156811341
(4,4-difluoropiperidin-1-yl)-[1-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;ethane
CID 156811391
(4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 164780337
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-[4-fluoro-3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 167449039
5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-1H-pyridine-3-carbonitrile
CID 156811018
(4,4-difluoropiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 156810954
(4,4-difluoropiperidin-1-yl)-[1-[5-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 156810824
N-(4-tert-butylphenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide
CID 164932648
N-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 167448904
2-cyclohexyl-1-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]ethanone
CID 170530612
(4,4-difluoropiperidin-1-yl)-[1-[5-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 167448875

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone (CID 166667347) is [3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone is O=C(c1cnc2c(ccn2-c2cc(Cl)cc(C(=O)N3CCS(O)(O)CC3)c2)c1)N1CCC(F)(F)CC1.
What is the InChIKey of [3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone?
The InChIKey is TXCRTZDPLZCHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N4O4S/c25-19-12-17(22(32)30-7-9-36(34,35)10-8-30)13-20(14-19)31-4-1-16-11-18(15-28-21(16)31)23(33)29-5-2-24(26,27)3-6-29/h1,4,11-15,34-35H,2-3,5-10H2.
What are the key properties of [3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone?
[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone has a molecular weight of 539.00 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 166667347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).