N-[(1R)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide

C17H16ClFN4O2S — CID 157010556

IUPACN-[(1R)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide
SMILESNC[C@@H](NC(=O)c1ccc(-c2ccc(Cl)c(F)c2)[nH]1)c1ncc(CO)s1
InChIInChI=1S/C17H16ClFN4O2S/c18-11-2-1-9(5-12(11)19)13-3-4-14(22-13)16(25)23-15(6-20)17-21-7-10(8-24)26-17/h1-5,7,15,22,24H,6,8,20H2,(H,23,25)/t15-/m1/s1
InChIKeyBCGYPAUBMXRDJQ-OAHLLOKOSA-N
MW394.86 g/mol
LogP2.85
Rot. Bonds6

About N-[(1R)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide

N-[(1R)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide (PubChem CID 157010556) has the molecular formula C17H16ClFN4O2S and a molecular weight of 394.86 g/mol. Its IUPAC name is N-[(1R)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide
PubChem CID157010556
Molecular FormulaC17H16ClFN4O2S
Molecular Weight394.86 g/mol
Exact Mass394.07
IUPAC NameN-[(1R)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide
SMILESNC[C@@H](NC(=O)c1ccc(-c2ccc(Cl)c(F)c2)[nH]1)c1ncc(CO)s1
InChIInChI=1S/C17H16ClFN4O2S/c18-11-2-1-9(5-12(11)19)13-3-4-14(22-13)16(25)23-15(6-20)17-21-7-10(8-24)26-17/h1-5,7,15,22,24H,6,8,20H2,(H,23,25)/t15-/m1/s1
InChIKeyBCGYPAUBMXRDJQ-OAHLLOKOSA-N
XLogP2.85
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-{(1s)-2-Amino-1-[5-(Hydroxymethyl)-4-Methyl-1,3-Thiazol-2-Yl]ethyl}-5-(4-Chloro-3-Fluorophenyl)-1h-Pyrrole-2-Carboxamide
CID 124222446
N-[(1S)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide
CID 155519544
CID 155547374
CID 155547374
5-(4-chlorophenyl)-N-((5-(hydroxymethyl)-4-methylthiazol-2-yl)(piperidin-2-yl)methyl)-1H-pyrrole-2-carboxamide
CID 71510812
N-[2-amino-1-[5-(hydroxymethyl)thiazol-2-yl]ethyl]-5-(4-chloro-3-fluoro-phenyl)-1H-pyrrole-2-carboxamide
CID 118970233
5-(3-fluoro-4-methyl-phenyl)-N-[1-[5-(hydroxymethyl)-4-methyl-thiazol-2-yl]-2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide
CID 118970409
5-(4-chloro-3,5-difluoro-phenyl)-N-[1-[5-(hydroxymethyl)thiazol-2-yl]-2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide
CID 129909044
N-[2-amino-1-[5-(hydroxymethyl)thiazol-2-yl]ethyl]-5-(4-chloro-3,5-difluoro-phenyl)-1H-pyrrole-2-carboxamide
CID 129909153
5-(4-chloro-3-fluoro-phenyl)-N-[1-[5-(hydroxymethyl)thiazol-2-yl]-2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide
CID 129909188
5-(3-fluoro-4-methyl-phenyl)-N-[1-[5-(hydroxymethyl)thiazol-2-yl]-2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide
CID 129909189
N-[2-amino-1-[5-(hydroxymethyl)thiazol-2-yl]ethyl]-5-(4-chlorophenyl)-1H-pyrrole-2-carboxamide
CID 129909301
N-[2-amino-1-[5-(hydroxymethyl)thiazol-2-yl]ethyl]-5-(3-fluoro-4-methyl-phenyl)-1H-pyrrole-2-carboxamide
CID 129909326

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1R)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide (CID 157010556) is N-[(1R)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1R)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1R)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide is NC[C@@H](NC(=O)c1ccc(-c2ccc(Cl)c(F)c2)[nH]1)c1ncc(CO)s1.
What is the InChIKey of N-[(1R)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide?
The InChIKey is BCGYPAUBMXRDJQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H16ClFN4O2S/c18-11-2-1-9(5-12(11)19)13-3-4-14(22-13)16(25)23-15(6-20)17-21-7-10(8-24)26-17/h1-5,7,15,22,24H,6,8,20H2,(H,23,25)/t15-/m1/s1.
What are the key properties of N-[(1R)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide?
N-[(1R)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide has a molecular weight of 394.86 g/mol, XLogP of 2.85, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 157010556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).