N-[(4S,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide

C12H17F4N5O — CID 86712995

IUPACN-[(4S,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide
SMILESCn1ncc(N)c1N1CC[C@H](NC(=O)C(F)(F)F)[C@@H](F)CC1
InChIInChI=1S/C12H17F4N5O/c1-20-10(8(17)6-18-20)21-4-2-7(13)9(3-5-21)19-11(22)12(14,15)16/h6-7,9H,2-5,17H2,1H3,(H,19,22)/t7-,9-/m0/s1
InChIKeyYOIGIPWMLAENDH-CBAPKCEASA-N
MW323.29 g/mol
LogP0.99
Rot. Bonds2

About N-[(4S,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide

N-[(4S,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 86712995) has the molecular formula C12H17F4N5O and a molecular weight of 323.29 g/mol. Its IUPAC name is N-[(4S,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4S,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID86712995
Molecular FormulaC12H17F4N5O
Molecular Weight323.29 g/mol
Exact Mass323.14
IUPAC NameN-[(4S,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide
SMILESCn1ncc(N)c1N1CC[C@H](NC(=O)C(F)(F)F)[C@@H](F)CC1
InChIInChI=1S/C12H17F4N5O/c1-20-10(8(17)6-18-20)21-4-2-7(13)9(3-5-21)19-11(22)12(14,15)16/h6-7,9H,2-5,17H2,1H3,(H,19,22)/t7-,9-/m0/s1
InChIKeyYOIGIPWMLAENDH-CBAPKCEASA-N
XLogP0.99
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(4R,5R)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate
CID 89456573
N-(1-(1-ethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658409
(R)-N-(1-(1-ethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658410
(S)-N-(1-(1-ethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658412
(R)-N-(1-(1-cyclopropylmethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658414
(R)-N-(1-(1-cyclopropyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658415
(R)-2,2,2-trifluoro-N-(1-(1-isopropyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)acetamide
CID 86658425
(R)-N-(1-(4-amino-1-(2,2-difluoroethyl)-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoro-N-methylacetamide
CID 86679967
(S)-N-(1-(4-amino-1-(2,2-difluoroethyl)-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoro-N-methylacetamide
CID 86679975
(R)-N-(1-(4-amino-1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86679992
tert-Butyl 1-(4-amino-1-methyl-1H-pyrazol-5-yl)-5-fluoroazepan-4-ylcarbamate
CID 86680025
N-(1-(4-Amino-1-methyl-1H-pyrazol-5-yl)-5-fluoroazepan-4-yl)-2,2,2-trifluoroacetamide
CID 86680076

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(4S,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide (CID 86712995) is N-[(4S,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(4S,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(4S,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide is Cn1ncc(N)c1N1CC[C@H](NC(=O)C(F)(F)F)[C@@H](F)CC1.
What is the InChIKey of N-[(4S,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is YOIGIPWMLAENDH-CBAPKCEASA-N. The full InChI is InChI=1S/C12H17F4N5O/c1-20-10(8(17)6-18-20)21-4-2-7(13)9(3-5-21)19-11(22)12(14,15)16/h6-7,9H,2-5,17H2,1H3,(H,19,22)/t7-,9-/m0/s1.
What are the key properties of N-[(4S,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide?
N-[(4S,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 323.29 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86712995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).