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

C24H21F6N5O — CID 46178461

IUPAC3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESNc1cc(F)c(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1[C@H]1C[C@@H](N)C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C24H21F6N5O/c25-15-2-1-3-16(26)20(15)21-17(27)9-18(32)22(35-21)23(36)34-19-10-33-5-4-14(19)11-6-12(24(28,29)30)8-13(31)7-11/h1-5,9-13H,6-8,31-32H2,(H,34,36)/t11-,12+,13-/m1/s1
InChIKeyJVTKKKZABXBICW-FRRDWIJNSA-N
MW509.45 g/mol
LogP5.17
Rot. Bonds4

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

3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 46178461) has the molecular formula C24H21F6N5O and a molecular weight of 509.45 g/mol. Its IUPAC name is 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
PubChem CID46178461
Molecular FormulaC24H21F6N5O
Molecular Weight509.45 g/mol
Exact Mass509.17
IUPAC Name3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESNc1cc(F)c(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1[C@H]1C[C@@H](N)C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C24H21F6N5O/c25-15-2-1-3-16(26)20(15)21-17(27)9-18(32)22(35-21)23(36)34-19-10-33-5-4-14(19)11-6-12(24(28,29)30)8-13(31)7-11/h1-5,9-13H,6-8,31-32H2,(H,34,36)/t11-,12+,13-/m1/s1
InChIKeyJVTKKKZABXBICW-FRRDWIJNSA-N
XLogP5.17
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.45
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 46178461) is 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is Nc1cc(F)c(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1[C@H]1C[C@@H](N)C[C@@H](C(F)(F)F)C1.
What is the InChIKey of 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is JVTKKKZABXBICW-FRRDWIJNSA-N. The full InChI is InChI=1S/C24H21F6N5O/c25-15-2-1-3-16(26)20(15)21-17(27)9-18(32)22(35-21)23(36)34-19-10-33-5-4-14(19)11-6-12(24(28,29)30)8-13(31)7-11/h1-5,9-13H,6-8,31-32H2,(H,34,36)/t11-,12+,13-/m1/s1.
What are the key properties of 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 509.45 g/mol, XLogP of 5.17, 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,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 46178461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).