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

C25H25F3N4O2S — CID 70654950

IUPACN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1C[C@H](C[C@H](C1)N)C2=C(C=NC=C2)NC(=O)C3=NC(=C(C=C3)F)C4=C(C=C(C=C4F)[S@@](=O)C)F
InChIInChI=1S/C25H25F3N4O2S/c1-13-7-14(9-15(29)8-13)17-5-6-30-12-22(17)32-25(33)21-4-3-18(26)24(31-21)23-19(27)10-16(35(2)34)11-20(23)28/h3-6,10-15H,7-9,29H2,1-2H3,(H,32,33)/t13-,14+,15-,35-/m0/s1
InChIKeyAWEMRKSQPIRKQS-PTAWPGSPSA-N
MW502.60 g/mol
LogP3.00
Rot. Bonds5

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

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 70654950) has the molecular formula C25H25F3N4O2S and a molecular weight of 502.60 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide
PubChem CID70654950
Molecular FormulaC25H25F3N4O2S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1C[C@H](C[C@H](C1)N)C2=C(C=NC=C2)NC(=O)C3=NC(=C(C=C3)F)C4=C(C=C(C=C4F)[S@@](=O)C)F
InChIInChI=1S/C25H25F3N4O2S/c1-13-7-14(9-15(29)8-13)17-5-6-30-12-22(17)32-25(33)21-4-3-18(26)24(31-21)23-19(27)10-16(35(2)34)11-20(23)28/h3-6,10-15H,7-9,29H2,1-2H3,(H,32,33)/t13-,14+,15-,35-/m0/s1
InChIKeyAWEMRKSQPIRKQS-PTAWPGSPSA-N
XLogP3.00
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity752

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide (CID 70654950) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide is C[C@H]1C[C@H](C[C@H](C1)N)C2=C(C=NC=C2)NC(=O)C3=NC(=C(C=C3)F)C4=C(C=C(C=C4F)[S@@](=O)C)F.
What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is AWEMRKSQPIRKQS-PTAWPGSPSA-N. The full InChI is InChI=1S/C25H25F3N4O2S/c1-13-7-14(9-15(29)8-13)17-5-6-30-12-22(17)32-25(33)21-4-3-18(26)24(31-21)23-19(27)10-16(35(2)34)11-20(23)28/h3-6,10-15H,7-9,29H2,1-2H3,(H,32,33)/t13-,14+,15-,35-/m0/s1.
What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 502.60 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 70654950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).