N-[4-[(3S,4S,5R)-3-amino-4-cyano-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

C24H21F3N6O — CID 72550500

IUPACN-[4-[(3S,4S,5R)-3-amino-4-cyano-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1C#N
InChIInChI=1S/C24H21F3N6O/c1-13-11-33(12-18(29)14(13)9-28)21-7-8-30-10-20(21)32-24(34)19-6-5-17(27)23(31-19)22-15(25)3-2-4-16(22)26/h2-8,10,13-14,18H,11-12,29H2,1H3,(H,32,34)/t13-,14-,18+/m0/s1
InChIKeyLGHKQPUVKJCZNF-SUNYJGFJSA-N
MW466.47 g/mol
LogP3.74
Rot. Bonds4

About N-[4-[(3S,4S,5R)-3-amino-4-cyano-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

N-[4-[(3S,4S,5R)-3-amino-4-cyano-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 72550500) has the molecular formula C24H21F3N6O and a molecular weight of 466.47 g/mol. Its IUPAC name is N-[4-[(3S,4S,5R)-3-amino-4-cyano-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3S,4S,5R)-3-amino-4-cyano-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
PubChem CID72550500
Molecular FormulaC24H21F3N6O
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC NameN-[4-[(3S,4S,5R)-3-amino-4-cyano-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1C#N
InChIInChI=1S/C24H21F3N6O/c1-13-11-33(12-18(29)14(13)9-28)21-7-8-30-10-20(21)32-24(34)19-6-5-17(27)23(31-19)22-15(25)3-2-4-16(22)26/h2-8,10,13-14,18H,11-12,29H2,1H3,(H,32,34)/t13-,14-,18+/m0/s1
InChIKeyLGHKQPUVKJCZNF-SUNYJGFJSA-N
XLogP3.74
TPSA107.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,4S,5R)-3-amino-4-cyano-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(3S,4S,5R)-3-amino-4-cyano-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 72550500) is N-[4-[(3S,4S,5R)-3-amino-4-cyano-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(3S,4S,5R)-3-amino-4-cyano-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(3S,4S,5R)-3-amino-4-cyano-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1C#N.
What is the InChIKey of N-[4-[(3S,4S,5R)-3-amino-4-cyano-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is LGHKQPUVKJCZNF-SUNYJGFJSA-N. The full InChI is InChI=1S/C24H21F3N6O/c1-13-11-33(12-18(29)14(13)9-28)21-7-8-30-10-20(21)32-24(34)19-6-5-17(27)23(31-19)22-15(25)3-2-4-16(22)26/h2-8,10,13-14,18H,11-12,29H2,1H3,(H,32,34)/t13-,14-,18+/m0/s1.
What are the key properties of N-[4-[(3S,4S,5R)-3-amino-4-cyano-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(3S,4S,5R)-3-amino-4-cyano-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 466.47 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,4S,5R)-3-amino-4-cyano-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 72550500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).