N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide

C18H17ClFN5O — CID 91899261

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCNc1ncc(C)c(-c2c[nH]c(C(=O)NCc3ccc(F)c(Cl)c3)c2)n1
InChIInChI=1S/C18H17ClFN5O/c1-10-7-24-18(21-2)25-16(10)12-6-15(22-9-12)17(26)23-8-11-3-4-14(20)13(19)5-11/h3-7,9,22H,8H2,1-2H3,(H,23,26)(H,21,24,25)
InChIKeyXECRYLRZIBUYOE-UHFFFAOYSA-N
MW373.82 g/mol
LogP3.54
Rot. Bonds5

About N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 91899261) has the molecular formula C18H17ClFN5O and a molecular weight of 373.82 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID91899261
Molecular FormulaC18H17ClFN5O
Molecular Weight373.82 g/mol
Exact Mass373.11
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCNc1ncc(C)c(-c2c[nH]c(C(=O)NCc3ccc(F)c(Cl)c3)c2)n1
InChIInChI=1S/C18H17ClFN5O/c1-10-7-24-18(21-2)25-16(10)12-6-15(22-9-12)17(26)23-8-11-3-4-14(20)13(19)5-11/h3-7,9,22H,8H2,1-2H3,(H,23,26)(H,21,24,25)
InChIKeyXECRYLRZIBUYOE-UHFFFAOYSA-N
XLogP3.54
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide (CID 91899261) is N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide is CNc1ncc(C)c(-c2c[nH]c(C(=O)NCc3ccc(F)c(Cl)c3)c2)n1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is XECRYLRZIBUYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O/c1-10-7-24-18(21-2)25-16(10)12-6-15(22-9-12)17(26)23-8-11-3-4-14(20)13(19)5-11/h3-7,9,22H,8H2,1-2H3,(H,23,26)(H,21,24,25).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 373.82 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 91899261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).