(2S)-N-[(1S,3R)-3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]oxolane-2-carboxamide

C18H22ClN3O2 — CID 126553234

IUPAC(2S)-N-[(1S,3R)-3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]oxolane-2-carboxamide
SMILESO=C(N[C@H]1CCC[C@@H](c2c[nH]c3ncc(Cl)cc23)C1)[C@@H]1CCCO1
InChIInChI=1S/C18H22ClN3O2/c19-12-8-14-15(10-21-17(14)20-9-12)11-3-1-4-13(7-11)22-18(23)16-5-2-6-24-16/h8-11,13,16H,1-7H2,(H,20,21)(H,22,23)/t11-,13+,16+/m1/s1
InChIKeyKEJAHESREGVTDN-FFSVYQOJSA-N
MW347.85 g/mol
LogP3.54
Rot. Bonds3

About (2S)-N-[(1S,3R)-3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]oxolane-2-carboxamide

(2S)-N-[(1S,3R)-3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]oxolane-2-carboxamide (PubChem CID 126553234) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is (2S)-N-[(1S,3R)-3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S,3R)-3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]oxolane-2-carboxamide
PubChem CID126553234
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name(2S)-N-[(1S,3R)-3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]oxolane-2-carboxamide
SMILESO=C(N[C@H]1CCC[C@@H](c2c[nH]c3ncc(Cl)cc23)C1)[C@@H]1CCCO1
InChIInChI=1S/C18H22ClN3O2/c19-12-8-14-15(10-21-17(14)20-9-12)11-3-1-4-13(7-11)22-18(23)16-5-2-6-24-16/h8-11,13,16H,1-7H2,(H,20,21)(H,22,23)/t11-,13+,16+/m1/s1
InChIKeyKEJAHESREGVTDN-FFSVYQOJSA-N
XLogP3.54
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[(1S,3R)-3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]oxolane-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[(1R,3S)-3-(5-methyl-1H-indol-3-yl)cyclohexyl]oxolane-2-carboxamide
CID 126553219
N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]oxolane-2-carboxamide
CID 77385408
(2S)-N-[(1R,3S)-3-(5-methoxy-1H-indol-3-yl)cyclohexyl]oxolane-2-carboxamide;molecular hydrogen
CID 145244044
(2S)-N-[(1S,3R)-3-(6-butoxy-5-methoxy-1H-indol-3-yl)cyclohexyl]oxolane-2-carboxamide
CID 126553136
(2S)-N-[(1S,3R)-3-(5-chloro-2H-indazol-3-yl)cyclopentyl]oxolane-2-carboxamide
CID 126553143
(2S)-N-cyclopentyloxolane-2-carboxamide
CID 7368997
(2R)-N-cyclopentyloxolane-2-carboxamide
CID 7368998
(2R)-N-cyclopropyloxolane-2-carboxamide
CID 40569533
tert-butyl 6-hydroxy-5-methoxy-3-[(1S,3R)-3-[[(2S)-oxolane-2-carbonyl]amino]cyclohexyl]indole-1-carboxylate
CID 154513962
N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]butanamide
CID 90160994
cis-(1S,3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 90384014
(2S)-N-(azetidin-3-yl)oxolane-2-carboxamide
CID 104856358

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,3R)-3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S,3R)-3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]oxolane-2-carboxamide (CID 126553234) is (2S)-N-[(1S,3R)-3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S,3R)-3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S,3R)-3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]oxolane-2-carboxamide is O=C(N[C@H]1CCC[C@@H](c2c[nH]c3ncc(Cl)cc23)C1)[C@@H]1CCCO1.
What is the InChIKey of (2S)-N-[(1S,3R)-3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]oxolane-2-carboxamide?
The InChIKey is KEJAHESREGVTDN-FFSVYQOJSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c19-12-8-14-15(10-21-17(14)20-9-12)11-3-1-4-13(7-11)22-18(23)16-5-2-6-24-16/h8-11,13,16H,1-7H2,(H,20,21)(H,22,23)/t11-,13+,16+/m1/s1.
What are the key properties of (2S)-N-[(1S,3R)-3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]oxolane-2-carboxamide?
(2S)-N-[(1S,3R)-3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]oxolane-2-carboxamide has a molecular weight of 347.85 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,3R)-3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]oxolane-2-carboxamide is sourced from PubChem (CID 126553234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).