(4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone

C24H25F2N5O — CID 123528590

IUPAC(4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone
SMILESCC1=NCC(C)=C1c1cnc2c(-c3cnn(C)c3)cn(C(=O)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C24H25F2N5O/c1-14-9-27-15(2)21(14)17-8-20-22(28-10-17)19(18-11-29-30(3)12-18)13-31(20)23(32)16-4-6-24(25,26)7-5-16/h8,10-13,16H,4-7,9H2,1-3H3
InChIKeyLDBMNYQCPKKQER-UHFFFAOYSA-N
MW437.49 g/mol
LogP5.15
Rot. Bonds3

About (4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone

(4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone (PubChem CID 123528590) has the molecular formula C24H25F2N5O and a molecular weight of 437.49 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone
PubChem CID123528590
Molecular FormulaC24H25F2N5O
Molecular Weight437.49 g/mol
Exact Mass437.20
IUPAC Name(4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone
SMILESCC1=NCC(C)=C1c1cnc2c(-c3cnn(C)c3)cn(C(=O)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C24H25F2N5O/c1-14-9-27-15(2)21(14)17-8-20-22(28-10-17)19(18-11-29-30(3)12-18)13-31(20)23(32)16-4-6-24(25,26)7-5-16/h8,10-13,16H,4-7,9H2,1-3H3
InChIKeyLDBMNYQCPKKQER-UHFFFAOYSA-N
XLogP5.15
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone?
The IUPAC name of (4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone (CID 123528590) is (4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone.
What is the SMILES notation for (4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone?
The canonical SMILES for (4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone is CC1=NCC(C)=C1c1cnc2c(-c3cnn(C)c3)cn(C(=O)C3CCC(F)(F)CC3)c2c1.
What is the InChIKey of (4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone?
The InChIKey is LDBMNYQCPKKQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O/c1-14-9-27-15(2)21(14)17-8-20-22(28-10-17)19(18-11-29-30(3)12-18)13-31(20)23(32)16-4-6-24(25,26)7-5-16/h8,10-13,16H,4-7,9H2,1-3H3.
What are the key properties of (4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone?
(4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone has a molecular weight of 437.49 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone is sourced from PubChem (CID 123528590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).