1-[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C22H23F3N6O3 — CID 25218471

IUPAC1-[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC(=O)[C@H](C)N)n1
InChIInChI=1S/C22H23F3N6O3/c1-13(26)20(32)28-12-15-7-5-9-19(29-15)31-16(10-18(30-31)22(23,24)25)21(33)27-11-14-6-3-4-8-17(14)34-2/h3-10,13H,11-12,26H2,1-2H3,(H,27,33)(H,28,32)/t13-/m0/s1
InChIKeyJOWAHYCRARBVIO-ZDUSSCGKSA-N
MW476.46 g/mol
LogP2.19
Rot. Bonds8

About 1-[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 25218471) has the molecular formula C22H23F3N6O3 and a molecular weight of 476.46 g/mol. Its IUPAC name is 1-[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID25218471
Molecular FormulaC22H23F3N6O3
Molecular Weight476.46 g/mol
Exact Mass476.18
IUPAC Name1-[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC(=O)[C@H](C)N)n1
InChIInChI=1S/C22H23F3N6O3/c1-13(26)20(32)28-12-15-7-5-9-19(29-15)31-16(10-18(30-31)22(23,24)25)21(33)27-11-14-6-3-4-8-17(14)34-2/h3-10,13H,11-12,26H2,1-2H3,(H,27,33)(H,28,32)/t13-/m0/s1
InChIKeyJOWAHYCRARBVIO-ZDUSSCGKSA-N
XLogP2.19
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Pyrazole scaffold, 1b
CID 25218466
7-(difluoromethyl)-N-(2-methoxybenzyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 975142
4-N-cyclopropyl-5-N-[(7R)-2-[2-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 165414917
5-N-[(7R)-2-[2-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]-4-N,4-N,1-trimethylpyrazole-4,5-dicarboxamide
CID 165414976
Pyrazole scaffold, 13
CID 25218469
Pyrazole scaffold, 16
CID 25218470
N-[(Adamantan-1-YL)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine-2-carboxamide
CID 4235035
2-(1-Azepanylcarbonyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1111003
5-(4-Methoxyphenyl)-2-(1-pyrrolidinylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1111004
[5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1244790
[5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl](2-methylpiperidin-1-yl)methanone
CID 2872139
[5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl](4-methylpiperidino)methanone
CID 4422418

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 25218471) is 1-[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC(=O)[C@H](C)N)n1.
What is the InChIKey of 1-[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is JOWAHYCRARBVIO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23F3N6O3/c1-13(26)20(32)28-12-15-7-5-9-19(29-15)31-16(10-18(30-31)22(23,24)25)21(33)27-11-14-6-3-4-8-17(14)34-2/h3-10,13H,11-12,26H2,1-2H3,(H,27,33)(H,28,32)/t13-/m0/s1.
What are the key properties of 1-[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 476.46 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 25218471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).