5-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]-2-methylpyridine-3-carboxamide

C23H27ClN4O2 — CID 53341070

IUPAC5-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]-2-methylpyridine-3-carboxamide
SMILESCc1ncc(Cl)cc1C(=O)NC1CCC(CN2C(=O)C(C)(C)c3ncccc32)CC1
InChIInChI=1S/C23H27ClN4O2/c1-14-18(11-16(24)12-26-14)21(29)27-17-8-6-15(7-9-17)13-28-19-5-4-10-25-20(19)23(2,3)22(28)30/h4-5,10-12,15,17H,6-9,13H2,1-3H3,(H,27,29)
InChIKeyLOMIYPPTFPDRLM-UHFFFAOYSA-N
MW426.95 g/mol
LogP4.05
Rot. Bonds4

About 5-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]-2-methylpyridine-3-carboxamide

5-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]-2-methylpyridine-3-carboxamide (PubChem CID 53341070) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is 5-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]-2-methylpyridine-3-carboxamide
PubChem CID53341070
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC Name5-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]-2-methylpyridine-3-carboxamide
SMILESCc1ncc(Cl)cc1C(=O)NC1CCC(CN2C(=O)C(C)(C)c3ncccc32)CC1
InChIInChI=1S/C23H27ClN4O2/c1-14-18(11-16(24)12-26-14)21(29)27-17-8-6-15(7-9-17)13-28-19-5-4-10-25-20(19)23(2,3)22(28)30/h4-5,10-12,15,17H,6-9,13H2,1-3H3,(H,27,29)
InChIKeyLOMIYPPTFPDRLM-UHFFFAOYSA-N
XLogP4.05
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]-2-methylpyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]-2-methylpyridine-3-carboxamide (CID 53341070) is 5-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]-2-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]-2-methylpyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]-2-methylpyridine-3-carboxamide is Cc1ncc(Cl)cc1C(=O)NC1CCC(CN2C(=O)C(C)(C)c3ncccc32)CC1.
What is the InChIKey of 5-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]-2-methylpyridine-3-carboxamide?
The InChIKey is LOMIYPPTFPDRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2/c1-14-18(11-16(24)12-26-14)21(29)27-17-8-6-15(7-9-17)13-28-19-5-4-10-25-20(19)23(2,3)22(28)30/h4-5,10-12,15,17H,6-9,13H2,1-3H3,(H,27,29).
What are the key properties of 5-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]-2-methylpyridine-3-carboxamide?
5-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]-2-methylpyridine-3-carboxamide has a molecular weight of 426.95 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 53341070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).