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N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide

C27H25F4N7O — CID 169262404

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide
SMILESC[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(Cn4ccnn4)cc3F)c2F)C1
InChIInChI=1S/C27H25F4N7O/c1-15-8-17(32)14-37(12-15)23-4-5-33-11-22(23)35-27(39)18-2-3-19(28)25(26(18)31)24-20(29)9-16(10-21(24)30)13-38-7-6-34-36-38/h2-7,9-11,15,17H,8,12-14,32H2,1H3,(H,35,39)/t15-,17+/m1/s1
InChIKeyKKWLKNIMJJIUCA-WBVHZDCISA-N
MW539.54 g/mol
LogP4.37
Rot. Bonds6

About N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide (PubChem CID 169262404) has the molecular formula C27H25F4N7O and a molecular weight of 539.54 g/mol. Its IUPAC name is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide
PubChem CID169262404
Molecular FormulaC27H25F4N7O
Molecular Weight539.54 g/mol
Exact Mass539.21
IUPAC NameN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide
SMILESC[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(Cn4ccnn4)cc3F)c2F)C1
InChIInChI=1S/C27H25F4N7O/c1-15-8-17(32)14-37(12-15)23-4-5-33-11-22(23)35-27(39)18-2-3-19(28)25(26(18)31)24-20(29)9-16(10-21(24)30)13-38-7-6-34-36-38/h2-7,9-11,15,17H,8,12-14,32H2,1H3,(H,35,39)/t15-,17+/m1/s1
InChIKeyKKWLKNIMJJIUCA-WBVHZDCISA-N
XLogP4.37
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide?
The IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide (CID 169262404) is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide is C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(Cn4ccnn4)cc3F)c2F)C1.
What is the InChIKey of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide?
The InChIKey is KKWLKNIMJJIUCA-WBVHZDCISA-N. The full InChI is InChI=1S/C27H25F4N7O/c1-15-8-17(32)14-37(12-15)23-4-5-33-11-22(23)35-27(39)18-2-3-19(28)25(26(18)31)24-20(29)9-16(10-21(24)30)13-38-7-6-34-36-38/h2-7,9-11,15,17H,8,12-14,32H2,1H3,(H,35,39)/t15-,17+/m1/s1.
What are the key properties of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide?
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide has a molecular weight of 539.54 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide is sourced from PubChem (CID 169262404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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