6-chloro-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)pyridine-3-carboxamide

C25H22ClF2N5O2 — CID 86647631

IUPAC6-chloro-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)pyridine-3-carboxamide
SMILESO=C(Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(Cl)nc1NC1CCOCC1
InChIInChI=1S/C25H22ClF2N5O2/c26-22-4-2-19(23(30-22)29-18-5-7-35-8-6-18)25(34)31-24-20-12-14(1-3-21(20)32-33-24)9-15-10-16(27)13-17(28)11-15/h1-4,10-13,18H,5-9H2,(H,29,30)(H2,31,32,33,34)
InChIKeyHWANNLYGEQHZGQ-UHFFFAOYSA-N
MW497.93 g/mol
LogP5.32
Rot. Bonds6

About 6-chloro-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)pyridine-3-carboxamide

6-chloro-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)pyridine-3-carboxamide (PubChem CID 86647631) has the molecular formula C25H22ClF2N5O2 and a molecular weight of 497.93 g/mol. Its IUPAC name is 6-chloro-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)pyridine-3-carboxamide
PubChem CID86647631
Molecular FormulaC25H22ClF2N5O2
Molecular Weight497.93 g/mol
Exact Mass497.14
IUPAC Name6-chloro-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)pyridine-3-carboxamide
SMILESO=C(Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(Cl)nc1NC1CCOCC1
InChIInChI=1S/C25H22ClF2N5O2/c26-22-4-2-19(23(30-22)29-18-5-7-35-8-6-18)25(34)31-24-20-12-14(1-3-21(20)32-33-24)9-15-10-16(27)13-17(28)11-15/h1-4,10-13,18H,5-9H2,(H,29,30)(H2,31,32,33,34)
InChIKeyHWANNLYGEQHZGQ-UHFFFAOYSA-N
XLogP5.32
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.93
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)pyridine-3-carboxamide (CID 86647631) is 6-chloro-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)pyridine-3-carboxamide is O=C(Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(Cl)nc1NC1CCOCC1.
What is the InChIKey of 6-chloro-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)pyridine-3-carboxamide?
The InChIKey is HWANNLYGEQHZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N5O2/c26-22-4-2-19(23(30-22)29-18-5-7-35-8-6-18)25(34)31-24-20-12-14(1-3-21(20)32-33-24)9-15-10-16(27)13-17(28)11-15/h1-4,10-13,18H,5-9H2,(H,29,30)(H2,31,32,33,34).
What are the key properties of 6-chloro-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)pyridine-3-carboxamide?
6-chloro-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)pyridine-3-carboxamide has a molecular weight of 497.93 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 86647631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).