4-(2-anilinopyrimidin-5-yl)-N-[(2,4-difluorophenyl)methyl]-1-methylpyrrole-2-carboxamide

C23H19F2N5O — CID 97361620

IUPAC4-(2-anilinopyrimidin-5-yl)-N-[(2,4-difluorophenyl)methyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(-c2cnc(Nc3ccccc3)nc2)cc1C(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C23H19F2N5O/c1-30-14-16(17-12-27-23(28-13-17)29-19-5-3-2-4-6-19)9-21(30)22(31)26-11-15-7-8-18(24)10-20(15)25/h2-10,12-14H,11H2,1H3,(H,26,31)(H,27,28,29)
InChIKeyQNMJUGHAOYQESX-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.43
Rot. Bonds6

About 4-(2-anilinopyrimidin-5-yl)-N-[(2,4-difluorophenyl)methyl]-1-methylpyrrole-2-carboxamide

4-(2-anilinopyrimidin-5-yl)-N-[(2,4-difluorophenyl)methyl]-1-methylpyrrole-2-carboxamide (PubChem CID 97361620) has the molecular formula C23H19F2N5O and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-(2-anilinopyrimidin-5-yl)-N-[(2,4-difluorophenyl)methyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(2-anilinopyrimidin-5-yl)-N-[(2,4-difluorophenyl)methyl]-1-methylpyrrole-2-carboxamide
PubChem CID97361620
Molecular FormulaC23H19F2N5O
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name4-(2-anilinopyrimidin-5-yl)-N-[(2,4-difluorophenyl)methyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(-c2cnc(Nc3ccccc3)nc2)cc1C(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C23H19F2N5O/c1-30-14-16(17-12-27-23(28-13-17)29-19-5-3-2-4-6-19)9-21(30)22(31)26-11-15-7-8-18(24)10-20(15)25/h2-10,12-14H,11H2,1H3,(H,26,31)(H,27,28,29)
InChIKeyQNMJUGHAOYQESX-UHFFFAOYSA-N
XLogP4.43
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155850151
2-anilino-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109256919
4-amino-N-[(2,4-difluorophenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 62223612
4-amino-N-[(2-fluorophenyl)methyl]-1-methylpyrrole-2-carboxamide
CID 43642341
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
N-[(2,4-difluorophenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 121084055
4-amino-N-[(2,4-difluorophenyl)methyl]-1-propylpyrrole-2-carboxamide
CID 62223456
N-[(2,4-difluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide
CID 171561065
4-[2-(3-fluorophenyl)pyrimidin-5-yl]-1-methyl-N-[(5-methylpyrazin-2-yl)methyl]pyrrole-2-carboxamide
CID 97443166
N-[(4-fluorophenyl)methyl]-1-methyl-4-pyridin-4-ylpyrrole-2-carboxamide
CID 53159736
2-(3-acetamidoanilino)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109256972
4-amino-N-[(2,4-difluorophenyl)methyl]-1-methylpyrazole-5-carboxamide
CID 65360048

Frequently Asked Questions

What is the IUPAC name of 4-(2-anilinopyrimidin-5-yl)-N-[(2,4-difluorophenyl)methyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-(2-anilinopyrimidin-5-yl)-N-[(2,4-difluorophenyl)methyl]-1-methylpyrrole-2-carboxamide (CID 97361620) is 4-(2-anilinopyrimidin-5-yl)-N-[(2,4-difluorophenyl)methyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-(2-anilinopyrimidin-5-yl)-N-[(2,4-difluorophenyl)methyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-(2-anilinopyrimidin-5-yl)-N-[(2,4-difluorophenyl)methyl]-1-methylpyrrole-2-carboxamide is Cn1cc(-c2cnc(Nc3ccccc3)nc2)cc1C(=O)NCc1ccc(F)cc1F.
What is the InChIKey of 4-(2-anilinopyrimidin-5-yl)-N-[(2,4-difluorophenyl)methyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is QNMJUGHAOYQESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O/c1-30-14-16(17-12-27-23(28-13-17)29-19-5-3-2-4-6-19)9-21(30)22(31)26-11-15-7-8-18(24)10-20(15)25/h2-10,12-14H,11H2,1H3,(H,26,31)(H,27,28,29).
What are the key properties of 4-(2-anilinopyrimidin-5-yl)-N-[(2,4-difluorophenyl)methyl]-1-methylpyrrole-2-carboxamide?
4-(2-anilinopyrimidin-5-yl)-N-[(2,4-difluorophenyl)methyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 419.44 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-anilinopyrimidin-5-yl)-N-[(2,4-difluorophenyl)methyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 97361620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).