4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide

C26H25F3N6O — CID 90411112

IUPAC4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCC(c2cc3c(-c4nc(NCc5cccc(F)c5)c(F)cc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C26H25F3N6O/c1-30-26(36)35-9-6-16(7-10-35)22-12-19-18(5-8-31-24(19)33-22)23-20(28)13-21(29)25(34-23)32-14-15-3-2-4-17(27)11-15/h2-5,8,11-13,16H,6-7,9-10,14H2,1H3,(H,30,36)(H,31,33)(H,32,34)
InChIKeyCZJMSZLFJBTBHO-UHFFFAOYSA-N
MW494.52 g/mol
LogP5.17
Rot. Bonds5

About 4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide

4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide (PubChem CID 90411112) has the molecular formula C26H25F3N6O and a molecular weight of 494.52 g/mol. Its IUPAC name is 4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide
PubChem CID90411112
Molecular FormulaC26H25F3N6O
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCC(c2cc3c(-c4nc(NCc5cccc(F)c5)c(F)cc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C26H25F3N6O/c1-30-26(36)35-9-6-16(7-10-35)22-12-19-18(5-8-31-24(19)33-22)23-20(28)13-21(29)25(34-23)32-14-15-3-2-4-17(27)11-15/h2-5,8,11-13,16H,6-7,9-10,14H2,1H3,(H,30,36)(H,31,33)(H,32,34)
InChIKeyCZJMSZLFJBTBHO-UHFFFAOYSA-N
XLogP5.17
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide?
The IUPAC name of 4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide (CID 90411112) is 4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide?
The canonical SMILES for 4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide is CNC(=O)N1CCC(c2cc3c(-c4nc(NCc5cccc(F)c5)c(F)cc4F)ccnc3[nH]2)CC1.
What is the InChIKey of 4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide?
The InChIKey is CZJMSZLFJBTBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O/c1-30-26(36)35-9-6-16(7-10-35)22-12-19-18(5-8-31-24(19)33-22)23-20(28)13-21(29)25(34-23)32-14-15-3-2-4-17(27)11-15/h2-5,8,11-13,16H,6-7,9-10,14H2,1H3,(H,30,36)(H,31,33)(H,32,34).
What are the key properties of 4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide?
4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide has a molecular weight of 494.52 g/mol, XLogP of 5.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 90411112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).