[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]methanone

C19H18F3N5OS — CID 168858628

IUPAC[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]methanone
SMILESNC[C@H]1CCCN1C(=O)c1csc(-c2cnn(-c3ccccc3C(F)(F)F)c2)n1
InChIInChI=1S/C19H18F3N5OS/c20-19(21,22)14-5-1-2-6-16(14)27-10-12(9-24-27)17-25-15(11-29-17)18(28)26-7-3-4-13(26)8-23/h1-2,5-6,9-11,13H,3-4,7-8,23H2/t13-/m1/s1
InChIKeyNHHBKMQZRZFPTD-CYBMUJFWSA-N
MW421.45 g/mol
LogP3.58
Rot. Bonds4

About [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]methanone

[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]methanone (PubChem CID 168858628) has the molecular formula C19H18F3N5OS and a molecular weight of 421.45 g/mol. Its IUPAC name is [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]methanone
PubChem CID168858628
Molecular FormulaC19H18F3N5OS
Molecular Weight421.45 g/mol
Exact Mass421.12
IUPAC Name[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]methanone
SMILESNC[C@H]1CCCN1C(=O)c1csc(-c2cnn(-c3ccccc3C(F)(F)F)c2)n1
InChIInChI=1S/C19H18F3N5OS/c20-19(21,22)14-5-1-2-6-16(14)27-10-12(9-24-27)17-25-15(11-29-17)18(28)26-7-3-4-13(26)8-23/h1-2,5-6,9-11,13H,3-4,7-8,23H2/t13-/m1/s1
InChIKeyNHHBKMQZRZFPTD-CYBMUJFWSA-N
XLogP3.58
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-N-[5-(4-amino-5-fluorocycloheptyl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 123616291
5-amino-2-(2,6-difluorophenyl)-N-(1-methyl-1H-pyrazol-4-yl)thiazole-4-carboxamide
CID 58464924
N-(2-piperazin-1-ylphenyl)-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 70692368
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 155754952
5-amino-N-(5-(4-aminocyclohexyl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide
CID 58464763
5-amino-N-(5-((4R,5R)-4-amino-5-fluorocycloheptyl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide
CID 74983213
5-amino-N-[5-(3,3-difluorocycloheptyl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 74983218
5-amino-N-[5-[(4R,5S)-4-amino-5-fluorocycloheptyl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 74983223
N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90055882
(2S)-N-[5-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 70693017
N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide
CID 155560224
N-[[4-(aminomethyl)phenyl]methyl]-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
CID 168292184

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]methanone (CID 168858628) is [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]methanone is NC[C@H]1CCCN1C(=O)c1csc(-c2cnn(-c3ccccc3C(F)(F)F)c2)n1.
What is the InChIKey of [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]methanone?
The InChIKey is NHHBKMQZRZFPTD-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18F3N5OS/c20-19(21,22)14-5-1-2-6-16(14)27-10-12(9-24-27)17-25-15(11-29-17)18(28)26-7-3-4-13(26)8-23/h1-2,5-6,9-11,13H,3-4,7-8,23H2/t13-/m1/s1.
What are the key properties of [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]methanone?
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]methanone has a molecular weight of 421.45 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 168858628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).