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

C24H24F3N5O — CID 59226498

IUPAC3-amino-N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C1
InChIInChI=1S/C24H24F3N5O/c1-12-7-13(9-14(28)8-12)15-5-6-30-11-20(15)31-24(33)23-19(29)10-18(27)22(32-23)21-16(25)3-2-4-17(21)26/h2-6,10-14H,7-9,28-29H2,1H3,(H,31,33)/t12-,13+,14-/m0/s1
InChIKeyBTGLPUGPEBTEHU-MJBXVCDLSA-N
MW455.48 g/mol
LogP4.63
Rot. Bonds4

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

3-amino-N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 59226498) has the molecular formula C24H24F3N5O and a molecular weight of 455.48 g/mol. Its IUPAC name is 3-amino-N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
PubChem CID59226498
Molecular FormulaC24H24F3N5O
Molecular Weight455.48 g/mol
Exact Mass455.19
IUPAC Name3-amino-N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C1
InChIInChI=1S/C24H24F3N5O/c1-12-7-13(9-14(28)8-12)15-5-6-30-11-20(15)31-24(33)23-19(29)10-18(27)22(32-23)21-16(25)3-2-4-17(21)26/h2-6,10-14H,7-9,28-29H2,1H3,(H,31,33)/t12-,13+,14-/m0/s1
InChIKeyBTGLPUGPEBTEHU-MJBXVCDLSA-N
XLogP4.63
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 59226498) is 3-amino-N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C1.
What is the InChIKey of 3-amino-N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is BTGLPUGPEBTEHU-MJBXVCDLSA-N. The full InChI is InChI=1S/C24H24F3N5O/c1-12-7-13(9-14(28)8-12)15-5-6-30-11-20(15)31-24(33)23-19(29)10-18(27)22(32-23)21-16(25)3-2-4-17(21)26/h2-6,10-14H,7-9,28-29H2,1H3,(H,31,33)/t12-,13+,14-/m0/s1.
What are the key properties of 3-amino-N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
3-amino-N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 455.48 g/mol, XLogP of 4.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 59226498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).