N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-3-(trifluoromethoxy)pyridine-2-carboxamide

C18H17F6N5O2 — CID 118308224

IUPACN-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-3-(trifluoromethoxy)pyridine-2-carboxamide
SMILESC[C@]1(Nc2cnc(C(F)(F)F)cn2)CCC[C@@H]1NC(=O)c1ncccc1OC(F)(F)F
InChIInChI=1S/C18H17F6N5O2/c1-16(29-13-9-26-12(8-27-13)17(19,20)21)6-2-5-11(16)28-15(30)14-10(4-3-7-25-14)31-18(22,23)24/h3-4,7-9,11H,2,5-6H2,1H3,(H,27,29)(H,28,30)/t11-,16-/m0/s1
InChIKeySJAGXZSCDINIMC-ZBEGNZNMSA-N
MW449.36 g/mol
LogP3.94
Rot. Bonds5

About N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-3-(trifluoromethoxy)pyridine-2-carboxamide

N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-3-(trifluoromethoxy)pyridine-2-carboxamide (PubChem CID 118308224) has the molecular formula C18H17F6N5O2 and a molecular weight of 449.36 g/mol. Its IUPAC name is N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-3-(trifluoromethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-3-(trifluoromethoxy)pyridine-2-carboxamide
PubChem CID118308224
Molecular FormulaC18H17F6N5O2
Molecular Weight449.36 g/mol
Exact Mass449.13
IUPAC NameN-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-3-(trifluoromethoxy)pyridine-2-carboxamide
SMILESC[C@]1(Nc2cnc(C(F)(F)F)cn2)CCC[C@@H]1NC(=O)c1ncccc1OC(F)(F)F
InChIInChI=1S/C18H17F6N5O2/c1-16(29-13-9-26-12(8-27-13)17(19,20)21)6-2-5-11(16)28-15(30)14-10(4-3-7-25-14)31-18(22,23)24/h3-4,7-9,11H,2,5-6H2,1H3,(H,27,29)(H,28,30)/t11-,16-/m0/s1
InChIKeySJAGXZSCDINIMC-ZBEGNZNMSA-N
XLogP3.94
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,4S,6R)-4-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-propoxy-2-pyridinyl)methanone
CID 46218796
N-[6-[(5-fluoro-3-pyridinyl)oxy]pyrazin-2-yl]-4-methylpyridine-2-carboxamide
CID 118707833
2'-(Cyclopropanecarboxamido)-5-methoxy-[3,4'-bipyridine]-6-carboxamide
CID 118732145
N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoropyridin-2-yl]-5-methoxy-3-methylpyridine-2-carboxamide
CID 70356220
N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoropyridin-2-yl]-5-(fluoromethoxy)-3-methylpyridine-2-carboxamide
CID 70356240
N-[6-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-5-fluoropyridin-2-yl]-5-methoxy-3-methylpyridine-2-carboxamide
CID 71273903
N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoropyridin-2-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 88602949
N-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoropyridin-2-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 90372943
US9133183, Example 90
CID 90425907
(3-ethoxy-6-methylpyridin-2-yl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]methanone
CID 90442580
(3-Ethoxy-6-methylpyridin-2-yl)-[2-[[5-(trifluoromethyl)pyridin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90443658
(3-Ethoxy-6-methylpyridin-2-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90445464

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-3-(trifluoromethoxy)pyridine-2-carboxamide?
The IUPAC name of N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-3-(trifluoromethoxy)pyridine-2-carboxamide (CID 118308224) is N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-3-(trifluoromethoxy)pyridine-2-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-3-(trifluoromethoxy)pyridine-2-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-3-(trifluoromethoxy)pyridine-2-carboxamide is C[C@]1(Nc2cnc(C(F)(F)F)cn2)CCC[C@@H]1NC(=O)c1ncccc1OC(F)(F)F.
What is the InChIKey of N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-3-(trifluoromethoxy)pyridine-2-carboxamide?
The InChIKey is SJAGXZSCDINIMC-ZBEGNZNMSA-N. The full InChI is InChI=1S/C18H17F6N5O2/c1-16(29-13-9-26-12(8-27-13)17(19,20)21)6-2-5-11(16)28-15(30)14-10(4-3-7-25-14)31-18(22,23)24/h3-4,7-9,11H,2,5-6H2,1H3,(H,27,29)(H,28,30)/t11-,16-/m0/s1.
What are the key properties of N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-3-(trifluoromethoxy)pyridine-2-carboxamide?
N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-3-(trifluoromethoxy)pyridine-2-carboxamide has a molecular weight of 449.36 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-3-(trifluoromethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 118308224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).