1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C22H23F3N6O3 — CID 25218470

IUPAC1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cc(CNC(=O)[C@H](C)N)ccn1
InChIInChI=1S/C22H23F3N6O3/c1-13(26)20(32)28-11-14-7-8-27-19(9-14)31-16(10-18(30-31)22(23,24)25)21(33)29-12-15-5-3-4-6-17(15)34-2/h3-10,13H,11-12,26H2,1-2H3,(H,28,32)(H,29,33)/t13-/m0/s1
InChIKeyTYGBDUYCHNTTOS-ZDUSSCGKSA-N
MW476.46 g/mol
LogP2.19
Rot. Bonds8

About 1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 25218470) has the molecular formula C22H23F3N6O3 and a molecular weight of 476.46 g/mol. Its IUPAC name is 1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID25218470
Molecular FormulaC22H23F3N6O3
Molecular Weight476.46 g/mol
Exact Mass476.18
IUPAC Name1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cc(CNC(=O)[C@H](C)N)ccn1
InChIInChI=1S/C22H23F3N6O3/c1-13(26)20(32)28-11-14-7-8-27-19(9-14)31-16(10-18(30-31)22(23,24)25)21(33)29-12-15-5-3-4-6-17(15)34-2/h3-10,13H,11-12,26H2,1-2H3,(H,28,32)(H,29,33)/t13-/m0/s1
InChIKeyTYGBDUYCHNTTOS-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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 25218470) is 1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[4-[[[(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-c1cc(CNC(=O)[C@H](C)N)ccn1.
What is the InChIKey of 1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is TYGBDUYCHNTTOS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23F3N6O3/c1-13(26)20(32)28-11-14-7-8-27-19(9-14)31-16(10-18(30-31)22(23,24)25)21(33)29-12-15-5-3-4-6-17(15)34-2/h3-10,13H,11-12,26H2,1-2H3,(H,28,32)(H,29,33)/t13-/m0/s1.
What are the key properties of 1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[4-[[[(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-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 25218470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).