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

C27H27F2N7O — CID 89450347

IUPACN-[6-(azetidin-1-ylmethyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(CN2CCC2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12
InChIInChI=1S/C27H27F2N7O/c28-27(29)6-9-36(17-27)15-18-10-20(13-30-12-18)19-2-5-24-23(11-19)25(34-33-24)26(37)32-21-3-4-22(31-14-21)16-35-7-1-8-35/h2-5,10-14H,1,6-9,15-17H2,(H,32,37)(H,33,34)
InChIKeyXGAMKLPFIVOJMJ-UHFFFAOYSA-N
MW503.56 g/mol
LogP4.32
Rot. Bonds7

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

N-[6-(azetidin-1-ylmethyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 89450347) has the molecular formula C27H27F2N7O and a molecular weight of 503.56 g/mol. Its IUPAC name is N-[6-(azetidin-1-ylmethyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[6-(azetidin-1-ylmethyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID89450347
Molecular FormulaC27H27F2N7O
Molecular Weight503.56 g/mol
Exact Mass503.22
IUPAC NameN-[6-(azetidin-1-ylmethyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(CN2CCC2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12
InChIInChI=1S/C27H27F2N7O/c28-27(29)6-9-36(17-27)15-18-10-20(13-30-12-18)19-2-5-24-23(11-19)25(34-33-24)26(37)32-21-3-4-22(31-14-21)16-35-7-1-8-35/h2-5,10-14H,1,6-9,15-17H2,(H,32,37)(H,33,34)
InChIKeyXGAMKLPFIVOJMJ-UHFFFAOYSA-N
XLogP4.32
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(azetidin-1-ylmethyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of N-[6-(azetidin-1-ylmethyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide (CID 89450347) is N-[6-(azetidin-1-ylmethyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[6-(azetidin-1-ylmethyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for N-[6-(azetidin-1-ylmethyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide is O=C(Nc1ccc(CN2CCC2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12.
What is the InChIKey of N-[6-(azetidin-1-ylmethyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is XGAMKLPFIVOJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O/c28-27(29)6-9-36(17-27)15-18-10-20(13-30-12-18)19-2-5-24-23(11-19)25(34-33-24)26(37)32-21-3-4-22(31-14-21)16-35-7-1-8-35/h2-5,10-14H,1,6-9,15-17H2,(H,32,37)(H,33,34).
What are the key properties of N-[6-(azetidin-1-ylmethyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
N-[6-(azetidin-1-ylmethyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 503.56 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(azetidin-1-ylmethyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 89450347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).