N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide

C28H22F2N6O2 — CID 89451275

IUPACN-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(N2CCC(F)(F)C2)nc1)c1n[nH]c2ccc(-c3cncc(Oc4ccccc4)c3)cc12
InChIInChI=1S/C28H22F2N6O2/c29-28(30)10-11-36(17-28)25-9-7-20(15-32-25)33-27(37)26-23-13-18(6-8-24(23)34-35-26)19-12-22(16-31-14-19)38-21-4-2-1-3-5-21/h1-9,12-16H,10-11,17H2,(H,33,37)(H,34,35)
InChIKeyCYSQWFRPLQJZSX-UHFFFAOYSA-N
MW512.52 g/mol
LogP5.91
Rot. Bonds6

About N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide

N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide (PubChem CID 89451275) has the molecular formula C28H22F2N6O2 and a molecular weight of 512.52 g/mol. Its IUPAC name is N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide
PubChem CID89451275
Molecular FormulaC28H22F2N6O2
Molecular Weight512.52 g/mol
Exact Mass512.18
IUPAC NameN-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(N2CCC(F)(F)C2)nc1)c1n[nH]c2ccc(-c3cncc(Oc4ccccc4)c3)cc12
InChIInChI=1S/C28H22F2N6O2/c29-28(30)10-11-36(17-28)25-9-7-20(15-32-25)33-27(37)26-23-13-18(6-8-24(23)34-35-26)19-12-22(16-31-14-19)38-21-4-2-1-3-5-21/h1-9,12-16H,10-11,17H2,(H,33,37)(H,34,35)
InChIKeyCYSQWFRPLQJZSX-UHFFFAOYSA-N
XLogP5.91
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.52
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide?
The IUPAC name of N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide (CID 89451275) is N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide?
The canonical SMILES for N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide is O=C(Nc1ccc(N2CCC(F)(F)C2)nc1)c1n[nH]c2ccc(-c3cncc(Oc4ccccc4)c3)cc12.
What is the InChIKey of N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide?
The InChIKey is CYSQWFRPLQJZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N6O2/c29-28(30)10-11-36(17-28)25-9-7-20(15-32-25)33-27(37)26-23-13-18(6-8-24(23)34-35-26)19-12-22(16-31-14-19)38-21-4-2-1-3-5-21/h1-9,12-16H,10-11,17H2,(H,33,37)(H,34,35).
What are the key properties of N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide?
N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide has a molecular weight of 512.52 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 89451275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).