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

C19H21FN4O2S — CID 134134455

IUPACN-[(1R)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl]-5-(3-fluoro-4-methylphenyl)-1H-pyrrole-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)N[C@H](CN)c3nc(C)c(CO)s3)[nH]2)cc1F
InChIInChI=1S/C19H21FN4O2S/c1-10-3-4-12(7-13(10)20)14-5-6-15(23-14)18(26)24-16(8-21)19-22-11(2)17(9-25)27-19/h3-7,16,23,25H,8-9,21H2,1-2H3,(H,24,26)/t16-/m1/s1
InChIKeyKUDBKCKBFBFENV-MRXNPFEDSA-N
MW388.47 g/mol
LogP2.82
Rot. Bonds6

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

N-[(1R)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl]-5-(3-fluoro-4-methylphenyl)-1H-pyrrole-2-carboxamide (PubChem CID 134134455) has the molecular formula C19H21FN4O2S and a molecular weight of 388.47 g/mol. Its IUPAC name is N-[(1R)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl]-5-(3-fluoro-4-methylphenyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl]-5-(3-fluoro-4-methylphenyl)-1H-pyrrole-2-carboxamide
PubChem CID134134455
Molecular FormulaC19H21FN4O2S
Molecular Weight388.47 g/mol
Exact Mass388.14
IUPAC NameN-[(1R)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl]-5-(3-fluoro-4-methylphenyl)-1H-pyrrole-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)N[C@H](CN)c3nc(C)c(CO)s3)[nH]2)cc1F
InChIInChI=1S/C19H21FN4O2S/c1-10-3-4-12(7-13(10)20)14-5-6-15(23-14)18(26)24-16(8-21)19-22-11(2)17(9-25)27-19/h3-7,16,23,25H,8-9,21H2,1-2H3,(H,24,26)/t16-/m1/s1
InChIKeyKUDBKCKBFBFENV-MRXNPFEDSA-N
XLogP2.82
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl]-5-(3-fluoro-4-methylphenyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1R)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl]-5-(3-fluoro-4-methylphenyl)-1H-pyrrole-2-carboxamide (CID 134134455) is N-[(1R)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl]-5-(3-fluoro-4-methylphenyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1R)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl]-5-(3-fluoro-4-methylphenyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1R)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl]-5-(3-fluoro-4-methylphenyl)-1H-pyrrole-2-carboxamide is Cc1ccc(-c2ccc(C(=O)N[C@H](CN)c3nc(C)c(CO)s3)[nH]2)cc1F.
What is the InChIKey of N-[(1R)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl]-5-(3-fluoro-4-methylphenyl)-1H-pyrrole-2-carboxamide?
The InChIKey is KUDBKCKBFBFENV-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21FN4O2S/c1-10-3-4-12(7-13(10)20)14-5-6-15(23-14)18(26)24-16(8-21)19-22-11(2)17(9-25)27-19/h3-7,16,23,25H,8-9,21H2,1-2H3,(H,24,26)/t16-/m1/s1.
What are the key properties of N-[(1R)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl]-5-(3-fluoro-4-methylphenyl)-1H-pyrrole-2-carboxamide?
N-[(1R)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl]-5-(3-fluoro-4-methylphenyl)-1H-pyrrole-2-carboxamide has a molecular weight of 388.47 g/mol, XLogP of 2.82, 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)-4-methyl-1,3-thiazol-2-yl]ethyl]-5-(3-fluoro-4-methylphenyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 134134455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).