[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamic acid

C22H21F3N6O4 — CID 69453935

IUPAC[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2NC(=O)Nc2ccccc2)c1
InChIInChI=1S/C22H21F3N6O4/c1-13(27-21(34)35)19(32)26-12-14-6-5-9-16(10-14)31-18(11-17(30-31)22(23,24)25)29-20(33)28-15-7-3-2-4-8-15/h2-11,13,27H,12H2,1H3,(H,26,32)(H,34,35)(H2,28,29,33)/t13-/m0/s1
InChIKeyKALUUMJJFHASJY-ZDUSSCGKSA-N
MW490.44 g/mol
LogP3.81
Rot. Bonds7

About [(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamic acid

[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamic acid (PubChem CID 69453935) has the molecular formula C22H21F3N6O4 and a molecular weight of 490.44 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamic acid
PubChem CID69453935
Molecular FormulaC22H21F3N6O4
Molecular Weight490.44 g/mol
Exact Mass490.16
IUPAC Name[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2NC(=O)Nc2ccccc2)c1
InChIInChI=1S/C22H21F3N6O4/c1-13(27-21(34)35)19(32)26-12-14-6-5-9-16(10-14)31-18(11-17(30-31)22(23,24)25)29-20(33)28-15-7-3-2-4-8-15/h2-11,13,27H,12H2,1H3,(H,26,32)(H,34,35)(H2,28,29,33)/t13-/m0/s1
InChIKeyKALUUMJJFHASJY-ZDUSSCGKSA-N
XLogP3.81
TPSA137.38 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 53.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate
CID 86611420
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(1R)-1-phenylethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 44578503
1-[1-(3-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 58011122
1-[3-tert-butyl-1-[3-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 69338647
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[3-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58832609
tert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 138722296
1-(5-methyl-2-phenylpyrazol-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 56844199
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58832646
[3-[5-[[3-[(cyclopropanecarbonylamino)-phenylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
CID 175104148
tert-butyl N-[[3-[5-[(3-benzylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665554
1-[[3-(3-aminoindazol-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 151196094
tert-butyl N-[[3-[5-[[3-[phenyl-(propan-2-ylamino)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 118355706

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamic acid (CID 69453935) is [(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamic acid is C[C@H](NC(=O)O)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2NC(=O)Nc2ccccc2)c1.
What is the InChIKey of [(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamic acid?
The InChIKey is KALUUMJJFHASJY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21F3N6O4/c1-13(27-21(34)35)19(32)26-12-14-6-5-9-16(10-14)31-18(11-17(30-31)22(23,24)25)29-20(33)28-15-7-3-2-4-8-15/h2-11,13,27H,12H2,1H3,(H,26,32)(H,34,35)(H2,28,29,33)/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamic acid?
[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamic acid has a molecular weight of 490.44 g/mol, XLogP of 3.81, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamic acid is sourced from PubChem (CID 69453935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).