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

C24H21F5N4O — CID 118396829

IUPAC3-amino-6-(2,6-difluorophenyl)-N-[4-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-3-pyridinyl]pyridine-2-carboxamide
SMILESNc1ccc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1[C@H]1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C24H21F5N4O/c25-16-5-2-6-17(26)21(16)19-8-7-18(30)22(32-19)23(34)33-20-12-31-10-9-15(20)13-3-1-4-14(11-13)24(27,28)29/h2,5-10,12-14H,1,3-4,11,30H2,(H,33,34)/t13-,14+/m0/s1
InChIKeyTWLGTEDEWXZCMI-UONOGXRCSA-N
MW476.45 g/mol
LogP6.09
Rot. Bonds4

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

3-amino-6-(2,6-difluorophenyl)-N-[4-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-3-pyridinyl]pyridine-2-carboxamide (PubChem CID 118396829) has the molecular formula C24H21F5N4O and a molecular weight of 476.45 g/mol. Its IUPAC name is 3-amino-6-(2,6-difluorophenyl)-N-[4-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-3-pyridinyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(2,6-difluorophenyl)-N-[4-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-3-pyridinyl]pyridine-2-carboxamide
PubChem CID118396829
Molecular FormulaC24H21F5N4O
Molecular Weight476.45 g/mol
Exact Mass476.16
IUPAC Name3-amino-6-(2,6-difluorophenyl)-N-[4-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-3-pyridinyl]pyridine-2-carboxamide
SMILESNc1ccc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1[C@H]1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C24H21F5N4O/c25-16-5-2-6-17(26)21(16)19-8-7-18(30)22(32-19)23(34)33-20-12-31-10-9-15(20)13-3-1-4-14(11-13)24(27,28)29/h2,5-10,12-14H,1,3-4,11,30H2,(H,33,34)/t13-,14+/m0/s1
InChIKeyTWLGTEDEWXZCMI-UONOGXRCSA-N
XLogP6.09
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.45
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(2,6-difluorophenyl)-N-[4-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-3-pyridinyl]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-(2,6-difluorophenyl)-N-[4-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-3-pyridinyl]pyridine-2-carboxamide (CID 118396829) is 3-amino-6-(2,6-difluorophenyl)-N-[4-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-3-pyridinyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(2,6-difluorophenyl)-N-[4-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-3-pyridinyl]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-(2,6-difluorophenyl)-N-[4-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-3-pyridinyl]pyridine-2-carboxamide is Nc1ccc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1[C@H]1CCC[C@@H](C(F)(F)F)C1.
What is the InChIKey of 3-amino-6-(2,6-difluorophenyl)-N-[4-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-3-pyridinyl]pyridine-2-carboxamide?
The InChIKey is TWLGTEDEWXZCMI-UONOGXRCSA-N. The full InChI is InChI=1S/C24H21F5N4O/c25-16-5-2-6-17(26)21(16)19-8-7-18(30)22(32-19)23(34)33-20-12-31-10-9-15(20)13-3-1-4-14(11-13)24(27,28)29/h2,5-10,12-14H,1,3-4,11,30H2,(H,33,34)/t13-,14+/m0/s1.
What are the key properties of 3-amino-6-(2,6-difluorophenyl)-N-[4-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-3-pyridinyl]pyridine-2-carboxamide?
3-amino-6-(2,6-difluorophenyl)-N-[4-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-3-pyridinyl]pyridine-2-carboxamide has a molecular weight of 476.45 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(2,6-difluorophenyl)-N-[4-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-3-pyridinyl]pyridine-2-carboxamide is sourced from PubChem (CID 118396829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).