4-[4-[1-[(3-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide

C28H27FN6O — CID 85472848

IUPAC4-[4-[1-[(3-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCC(c2cc3c(-c4cnc5ccn(Cc6cccc(F)c6)c5c4)ccnc3[nH]2)CC1
InChIInChI=1S/C28H27FN6O/c1-30-28(36)34-10-6-19(7-11-34)25-15-23-22(5-9-31-27(23)33-25)20-14-26-24(32-16-20)8-12-35(26)17-18-3-2-4-21(29)13-18/h2-5,8-9,12-16,19H,6-7,10-11,17H2,1H3,(H,30,36)(H,31,33)
InChIKeyCHHYGYJQSQAGLK-UHFFFAOYSA-N
MW482.56 g/mol
LogP5.29
Rot. Bonds4

About 4-[4-[1-[(3-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide

4-[4-[1-[(3-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide (PubChem CID 85472848) has the molecular formula C28H27FN6O and a molecular weight of 482.56 g/mol. Its IUPAC name is 4-[4-[1-[(3-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[1-[(3-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide
PubChem CID85472848
Molecular FormulaC28H27FN6O
Molecular Weight482.56 g/mol
Exact Mass482.22
IUPAC Name4-[4-[1-[(3-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCC(c2cc3c(-c4cnc5ccn(Cc6cccc(F)c6)c5c4)ccnc3[nH]2)CC1
InChIInChI=1S/C28H27FN6O/c1-30-28(36)34-10-6-19(7-11-34)25-15-23-22(5-9-31-27(23)33-25)20-14-26-24(32-16-20)8-12-35(26)17-18-3-2-4-21(29)13-18/h2-5,8-9,12-16,19H,6-7,10-11,17H2,1H3,(H,30,36)(H,31,33)
InChIKeyCHHYGYJQSQAGLK-UHFFFAOYSA-N
XLogP5.29
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-[1-[(3-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[(3-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide?
The IUPAC name of 4-[4-[1-[(3-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide (CID 85472848) is 4-[4-[1-[(3-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-[1-[(3-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide?
The canonical SMILES for 4-[4-[1-[(3-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide is CNC(=O)N1CCC(c2cc3c(-c4cnc5ccn(Cc6cccc(F)c6)c5c4)ccnc3[nH]2)CC1.
What is the InChIKey of 4-[4-[1-[(3-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide?
The InChIKey is CHHYGYJQSQAGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O/c1-30-28(36)34-10-6-19(7-11-34)25-15-23-22(5-9-31-27(23)33-25)20-14-26-24(32-16-20)8-12-35(26)17-18-3-2-4-21(29)13-18/h2-5,8-9,12-16,19H,6-7,10-11,17H2,1H3,(H,30,36)(H,31,33).
What are the key properties of 4-[4-[1-[(3-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide?
4-[4-[1-[(3-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide has a molecular weight of 482.56 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[(3-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 85472848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).