4-fluoro-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide

C26H31FN4O4 — CID 147675775

IUPAC4-fluoro-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
SMILESCC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)cc3)Cc3cnc(OCCO)cc32)CC1
InChIInChI=1S/C26H31FN4O4/c1-16(2)29-25(33)18-5-9-21(10-6-18)31-22-14-24(35-12-11-32)28-15-19(22)13-23(31)30-26(34)17-3-7-20(27)8-4-17/h3-4,7-8,14-16,18,21,32H,5-6,9-13H2,1-2H3,(H,29,33)/b30-23+
InChIKeyGODFWDOUGVESOA-JJKYIXSRSA-N
MW482.56 g/mol
LogP3.28
Rot. Bonds7

About 4-fluoro-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide

4-fluoro-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide (PubChem CID 147675775) has the molecular formula C26H31FN4O4 and a molecular weight of 482.56 g/mol. Its IUPAC name is 4-fluoro-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
PubChem CID147675775
Molecular FormulaC26H31FN4O4
Molecular Weight482.56 g/mol
Exact Mass482.23
IUPAC Name4-fluoro-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
SMILESCC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)cc3)Cc3cnc(OCCO)cc32)CC1
InChIInChI=1S/C26H31FN4O4/c1-16(2)29-25(33)18-5-9-21(10-6-18)31-22-14-24(35-12-11-32)28-15-19(22)13-23(31)30-26(34)17-3-7-20(27)8-4-17/h3-4,7-8,14-16,18,21,32H,5-6,9-13H2,1-2H3,(H,29,33)/b30-23+
InChIKeyGODFWDOUGVESOA-JJKYIXSRSA-N
XLogP3.28
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-fluoro-N-(1-(cis-4-(isopropylcarbamoyl)cyclohexyl)-6-(2-methoxyethoxy)-1H-imidazo[4,5-c]pyridin-2(3H)-ylidene)benzamide
CID 66728591
(E)-4-Fluoro-N-(6-(2-hydroxyethoxy)-1-(cis-4-(isopropylcarbamoyl)cyclohexyl)-1H-imidazo[4,5-c]pyridin-2(3H)-ylidene)benzamide
CID 66728852
N-[1-(4-carbamoylcyclohexyl)-6-(2-methoxyethoxy)imidazo[4,5-c]pyridin-2-yl]-4-fluorobenzamide
CID 123173319
2,4-difluoro-N-[1-[[5-methyl-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-[4-(propan-2-ylcarbamoyl)cyclohexyl]amino]butylidene]benzamide
CID 123864640
N-[6-ethoxy-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-4-fluorobenzamide
CID 144326294
3-fluoro-N-[1-[[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-5-methyl-4-pyridinyl]-[4-(propan-2-ylcarbamoyl)cyclohexyl]amino]propylidene]benzamide
CID 145579773
4-fluoro-N-[1-[4-hydroxy-4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
CID 147118467
N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-fluorobenzamide
CID 147142948
3-fluoro-N-[6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
CID 147532810
ethyl 4-[2-(3-fluorobenzoyl)imino-6-(2-hydroxyethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate
CID 147679942
3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
CID 147902809
methyl 4-[2-(4-fluorobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate
CID 147916193

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?
The IUPAC name of 4-fluoro-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide (CID 147675775) is 4-fluoro-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide.
What is the SMILES notation for 4-fluoro-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?
The canonical SMILES for 4-fluoro-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide is CC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)cc3)Cc3cnc(OCCO)cc32)CC1.
What is the InChIKey of 4-fluoro-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?
The InChIKey is GODFWDOUGVESOA-JJKYIXSRSA-N. The full InChI is InChI=1S/C26H31FN4O4/c1-16(2)29-25(33)18-5-9-21(10-6-18)31-22-14-24(35-12-11-32)28-15-19(22)13-23(31)30-26(34)17-3-7-20(27)8-4-17/h3-4,7-8,14-16,18,21,32H,5-6,9-13H2,1-2H3,(H,29,33)/b30-23+.
What are the key properties of 4-fluoro-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?
4-fluoro-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide has a molecular weight of 482.56 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide is sourced from PubChem (CID 147675775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).