N-[(S)-(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide

C18H15ClFN3O2 — CID 176599218

IUPACN-[(S)-(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide
SMILESCc1cccc(C(=O)N[C@H](c2ccc(Cl)[nH]2)c2cc(F)ccc2O)n1
InChIInChI=1S/C18H15ClFN3O2/c1-10-3-2-4-14(21-10)18(25)23-17(13-6-8-16(19)22-13)12-9-11(20)5-7-15(12)24/h2-9,17,22,24H,1H3,(H,23,25)/t17-/m0/s1
InChIKeyKTKHYJCNDVQQRN-KRWDZBQOSA-N
MW359.79 g/mol
LogP3.74
Rot. Bonds4

About N-[(S)-(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide

N-[(S)-(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide (PubChem CID 176599218) has the molecular formula C18H15ClFN3O2 and a molecular weight of 359.79 g/mol. Its IUPAC name is N-[(S)-(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(S)-(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide
PubChem CID176599218
Molecular FormulaC18H15ClFN3O2
Molecular Weight359.79 g/mol
Exact Mass359.08
IUPAC NameN-[(S)-(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide
SMILESCc1cccc(C(=O)N[C@H](c2ccc(Cl)[nH]2)c2cc(F)ccc2O)n1
InChIInChI=1S/C18H15ClFN3O2/c1-10-3-2-4-14(21-10)18(25)23-17(13-6-8-16(19)22-13)12-9-11(20)5-7-15(12)24/h2-9,17,22,24H,1H3,(H,23,25)/t17-/m0/s1
InChIKeyKTKHYJCNDVQQRN-KRWDZBQOSA-N
XLogP3.74
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide?
The IUPAC name of N-[(S)-(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide (CID 176599218) is N-[(S)-(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[(S)-(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for N-[(S)-(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide is Cc1cccc(C(=O)N[C@H](c2ccc(Cl)[nH]2)c2cc(F)ccc2O)n1.
What is the InChIKey of N-[(S)-(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide?
The InChIKey is KTKHYJCNDVQQRN-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H15ClFN3O2/c1-10-3-2-4-14(21-10)18(25)23-17(13-6-8-16(19)22-13)12-9-11(20)5-7-15(12)24/h2-9,17,22,24H,1H3,(H,23,25)/t17-/m0/s1.
What are the key properties of N-[(S)-(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide?
N-[(S)-(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide has a molecular weight of 359.79 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 176599218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).