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

C25H26FN7O — CID 86293780

IUPAC4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCC(c2cc3c(-c4cncc(NCc5cccc(F)c5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H26FN7O/c1-27-25(34)33-9-6-17(7-10-33)21-12-20-19(5-8-29-24(20)32-21)22-14-28-15-23(31-22)30-13-16-3-2-4-18(26)11-16/h2-5,8,11-12,14-15,17H,6-7,9-10,13H2,1H3,(H,27,34)(H,29,32)(H,30,31)
InChIKeyJJKMRBIJLDHSLX-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.29
Rot. Bonds5

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

4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide (PubChem CID 86293780) has the molecular formula C25H26FN7O and a molecular weight of 459.53 g/mol. Its IUPAC name is 4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide
PubChem CID86293780
Molecular FormulaC25H26FN7O
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC Name4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCC(c2cc3c(-c4cncc(NCc5cccc(F)c5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H26FN7O/c1-27-25(34)33-9-6-17(7-10-33)21-12-20-19(5-8-29-24(20)32-21)22-14-28-15-23(31-22)30-13-16-3-2-4-18(26)11-16/h2-5,8,11-12,14-15,17H,6-7,9-10,13H2,1H3,(H,27,34)(H,29,32)(H,30,31)
InChIKeyJJKMRBIJLDHSLX-UHFFFAOYSA-N
XLogP4.29
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide?
The IUPAC name of 4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide (CID 86293780) is 4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide?
The canonical SMILES for 4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide is CNC(=O)N1CCC(c2cc3c(-c4cncc(NCc5cccc(F)c5)n4)ccnc3[nH]2)CC1.
What is the InChIKey of 4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide?
The InChIKey is JJKMRBIJLDHSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O/c1-27-25(34)33-9-6-17(7-10-33)21-12-20-19(5-8-29-24(20)32-21)22-14-28-15-23(31-22)30-13-16-3-2-4-18(26)11-16/h2-5,8,11-12,14-15,17H,6-7,9-10,13H2,1H3,(H,27,34)(H,29,32)(H,30,31).
What are the key properties of 4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide?
4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide has a molecular weight of 459.53 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 86293780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).