1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[3-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C23H23F3N6O3 — CID 58832609

IUPAC1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[3-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNC(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)[C@H](C)N)c2)c1
InChIInChI=1S/C23H23F3N6O3/c1-13(27)20(33)29-12-14-5-3-8-17(9-14)32-18(11-19(31-32)23(24,25)26)22(35)30-16-7-4-6-15(10-16)21(34)28-2/h3-11,13H,12,27H2,1-2H3,(H,28,34)(H,29,33)(H,30,35)/t13-/m0/s1
InChIKeyZUOXDYRJXSSDNO-ZDUSSCGKSA-N
MW488.47 g/mol
LogP2.47
Rot. Bonds7

About 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[3-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[3-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 58832609) has the molecular formula C23H23F3N6O3 and a molecular weight of 488.47 g/mol. Its IUPAC name is 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[3-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[3-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID58832609
Molecular FormulaC23H23F3N6O3
Molecular Weight488.47 g/mol
Exact Mass488.18
IUPAC Name1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[3-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNC(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)[C@H](C)N)c2)c1
InChIInChI=1S/C23H23F3N6O3/c1-13(27)20(33)29-12-14-5-3-8-17(9-14)32-18(11-19(31-32)23(24,25)26)22(35)30-16-7-4-6-15(10-16)21(34)28-2/h3-11,13H,12,27H2,1-2H3,(H,28,34)(H,29,33)(H,30,35)/t13-/m0/s1
InChIKeyZUOXDYRJXSSDNO-ZDUSSCGKSA-N
XLogP2.47
TPSA131.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(1R)-1-phenylethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 44578503
1-[3-(aminomethyl)phenyl]-N-[3-(phenylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665523
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58832667
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58832671
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58832549
tert-butyl N-[[3-[5-[(3-benzylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665554
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58832646
1-[3-(aminomethyl)phenyl]-N-(3-anilinophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665499
tert-butyl N-[[3-[5-[[3-[phenyl-(propan-2-ylamino)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 118355706
1-[3-(aminomethyl)phenyl]-N-[3-[(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356271
[3-[5-[[3-[(cyclopropanecarbonylamino)-phenylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
CID 175104148
[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
CID 118355812

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[3-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[3-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 58832609) is 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[3-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[3-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[3-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CNC(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)[C@H](C)N)c2)c1.
What is the InChIKey of 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[3-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is ZUOXDYRJXSSDNO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23F3N6O3/c1-13(27)20(33)29-12-14-5-3-8-17(9-14)32-18(11-19(31-32)23(24,25)26)22(35)30-16-7-4-6-15(10-16)21(34)28-2/h3-11,13H,12,27H2,1-2H3,(H,28,34)(H,29,33)(H,30,35)/t13-/m0/s1.
What are the key properties of 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[3-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[3-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 488.47 g/mol, XLogP of 2.47, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[3-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 58832609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).