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

C17H16ClFN4O2S — CID 118970233

IUPACN-[2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide
SMILESNCC(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)
InChIKeyBCGYPAUBMXRDJQ-UHFFFAOYSA-N
MW394.86 g/mol
LogP2.85
Rot. Bonds6

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

N-[2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide (PubChem CID 118970233) has the molecular formula C17H16ClFN4O2S and a molecular weight of 394.86 g/mol. Its IUPAC name is N-[2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide
PubChem CID118970233
Molecular FormulaC17H16ClFN4O2S
Molecular Weight394.86 g/mol
Exact Mass394.07
IUPAC NameN-[2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide
SMILESNCC(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)
InChIKeyBCGYPAUBMXRDJQ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-[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-[2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide (CID 118970233) is N-[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-[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-[2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide is NCC(NC(=O)c1ccc(-c2ccc(Cl)c(F)c2)[nH]1)c1ncc(CO)s1.
What is the InChIKey of N-[2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide?
The InChIKey is BCGYPAUBMXRDJQ-UHFFFAOYSA-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).
What are the key properties of N-[2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide?
N-[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-[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 118970233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).