N-[(4S)-1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide

C14H20F5N5O — CID 86679975

IUPACN-[(4S)-1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)[C@H]1CCCN(c2c(N)cnn2CC(F)F)CC1
InChIInChI=1S/C14H20F5N5O/c1-22(13(25)14(17,18)19)9-3-2-5-23(6-4-9)12-10(20)7-21-24(12)8-11(15)16/h7,9,11H,2-6,8,20H2,1H3/t9-/m0/s1
InChIKeyDXOLEDAXEDTKNM-VIFPVBQESA-N
MW369.34 g/mol
LogP2.11
Rot. Bonds4

About N-[(4S)-1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide

N-[(4S)-1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 86679975) has the molecular formula C14H20F5N5O and a molecular weight of 369.34 g/mol. Its IUPAC name is N-[(4S)-1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[(4S)-1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID86679975
Molecular FormulaC14H20F5N5O
Molecular Weight369.34 g/mol
Exact Mass369.16
IUPAC NameN-[(4S)-1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)[C@H]1CCCN(c2c(N)cnn2CC(F)F)CC1
InChIInChI=1S/C14H20F5N5O/c1-22(13(25)14(17,18)19)9-3-2-5-23(6-4-9)12-10(20)7-21-24(12)8-11(15)16/h7,9,11H,2-6,8,20H2,1H3/t9-/m0/s1
InChIKeyDXOLEDAXEDTKNM-VIFPVBQESA-N
XLogP2.11
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
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
(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
N-(1-(4-amino-1-(2,2-difluoroethyl)-1H-pyrazol-5-yl)-5-fluoroazepan-4-yl)-2,2,2-trifluoroacetamide
CID 86680100

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-[(4S)-1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide (CID 86679975) is N-[(4S)-1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[(4S)-1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[(4S)-1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide is CN(C(=O)C(F)(F)F)[C@H]1CCCN(c2c(N)cnn2CC(F)F)CC1.
What is the InChIKey of N-[(4S)-1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is DXOLEDAXEDTKNM-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20F5N5O/c1-22(13(25)14(17,18)19)9-3-2-5-23(6-4-9)12-10(20)7-21-24(12)8-11(15)16/h7,9,11H,2-6,8,20H2,1H3/t9-/m0/s1.
What are the key properties of N-[(4S)-1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide?
N-[(4S)-1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 369.34 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 86679975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).