3-amino-N-[4-[(1S,3S,4S,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide

C24H25F2N5O2 — CID 46178379

IUPAC3-amino-N-[4-[(1S,3S,4S,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
SMILESC[C@@H]1C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)C[C@H](N)[C@H]1O
InChIInChI=1S/C24H25F2N5O2/c1-12-9-13(10-18(28)23(12)32)14-7-8-29-11-20(14)31-24(33)22-17(27)5-6-19(30-22)21-15(25)3-2-4-16(21)26/h2-8,11-13,18,23,32H,9-10,27-28H2,1H3,(H,31,33)/t12-,13+,18+,23+/m1/s1
InChIKeyCGBJYLPDYMUGJF-KGRDLXCFSA-N
MW453.49 g/mol
LogP3.46
Rot. Bonds4

About 3-amino-N-[4-[(1S,3S,4S,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide

3-amino-N-[4-[(1S,3S,4S,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide (PubChem CID 46178379) has the molecular formula C24H25F2N5O2 and a molecular weight of 453.49 g/mol. Its IUPAC name is 3-amino-N-[4-[(1S,3S,4S,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[(1S,3S,4S,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
PubChem CID46178379
Molecular FormulaC24H25F2N5O2
Molecular Weight453.49 g/mol
Exact Mass453.20
IUPAC Name3-amino-N-[4-[(1S,3S,4S,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
SMILESC[C@@H]1C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)C[C@H](N)[C@H]1O
InChIInChI=1S/C24H25F2N5O2/c1-12-9-13(10-18(28)23(12)32)14-7-8-29-11-20(14)31-24(33)22-17(27)5-6-19(30-22)21-15(25)3-2-4-16(21)26/h2-8,11-13,18,23,32H,9-10,27-28H2,1H3,(H,31,33)/t12-,13+,18+,23+/m1/s1
InChIKeyCGBJYLPDYMUGJF-KGRDLXCFSA-N
XLogP3.46
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(1S,3S,4S,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-[(1S,3S,4S,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide (CID 46178379) is 3-amino-N-[4-[(1S,3S,4S,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[(1S,3S,4S,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-[(1S,3S,4S,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide is C[C@@H]1C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)C[C@H](N)[C@H]1O.
What is the InChIKey of 3-amino-N-[4-[(1S,3S,4S,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide?
The InChIKey is CGBJYLPDYMUGJF-KGRDLXCFSA-N. The full InChI is InChI=1S/C24H25F2N5O2/c1-12-9-13(10-18(28)23(12)32)14-7-8-29-11-20(14)31-24(33)22-17(27)5-6-19(30-22)21-15(25)3-2-4-16(21)26/h2-8,11-13,18,23,32H,9-10,27-28H2,1H3,(H,31,33)/t12-,13+,18+,23+/m1/s1.
What are the key properties of 3-amino-N-[4-[(1S,3S,4S,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide?
3-amino-N-[4-[(1S,3S,4S,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide has a molecular weight of 453.49 g/mol, XLogP of 3.46, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[(1S,3S,4S,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide is sourced from PubChem (CID 46178379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).