3-[4-(cyclopropylmethylcarbamoyl)-3-fluorophenyl]-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrole-2-carboxamide

C27H26F2N4O3 — CID 175577268

IUPAC3-[4-(cyclopropylmethylcarbamoyl)-3-fluorophenyl]-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrole-2-carboxamide
SMILESC=C(F)C(=O)Nc1ccc(-c2c(C)[nH]c(C(N)=O)c2-c2ccc(C(=O)NCC3CC3)c(F)c2)c(C)c1
InChIInChI=1S/C27H26F2N4O3/c1-13-10-18(33-26(35)14(2)28)7-9-19(13)22-15(3)32-24(25(30)34)23(22)17-6-8-20(21(29)11-17)27(36)31-12-16-4-5-16/h6-11,16,32H,2,4-5,12H2,1,3H3,(H2,30,34)(H,31,36)(H,33,35)
InChIKeyNYSGYHZBXROYMR-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.77
Rot. Bonds8

About 3-[4-(cyclopropylmethylcarbamoyl)-3-fluorophenyl]-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrole-2-carboxamide

3-[4-(cyclopropylmethylcarbamoyl)-3-fluorophenyl]-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 175577268) has the molecular formula C27H26F2N4O3 and a molecular weight of 492.53 g/mol. Its IUPAC name is 3-[4-(cyclopropylmethylcarbamoyl)-3-fluorophenyl]-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-[4-(cyclopropylmethylcarbamoyl)-3-fluorophenyl]-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrole-2-carboxamide
PubChem CID175577268
Molecular FormulaC27H26F2N4O3
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Name3-[4-(cyclopropylmethylcarbamoyl)-3-fluorophenyl]-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrole-2-carboxamide
SMILESC=C(F)C(=O)Nc1ccc(-c2c(C)[nH]c(C(N)=O)c2-c2ccc(C(=O)NCC3CC3)c(F)c2)c(C)c1
InChIInChI=1S/C27H26F2N4O3/c1-13-10-18(33-26(35)14(2)28)7-9-19(13)22-15(3)32-24(25(30)34)23(22)17-6-8-20(21(29)11-17)27(36)31-12-16-4-5-16/h6-11,16,32H,2,4-5,12H2,1,3H3,(H2,30,34)(H,31,36)(H,33,35)
InChIKeyNYSGYHZBXROYMR-UHFFFAOYSA-N
XLogP4.77
TPSA117.08 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylmethylcarbamoyl)-3-fluorophenyl]-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 3-[4-(cyclopropylmethylcarbamoyl)-3-fluorophenyl]-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrole-2-carboxamide (CID 175577268) is 3-[4-(cyclopropylmethylcarbamoyl)-3-fluorophenyl]-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3-[4-(cyclopropylmethylcarbamoyl)-3-fluorophenyl]-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3-[4-(cyclopropylmethylcarbamoyl)-3-fluorophenyl]-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrole-2-carboxamide is C=C(F)C(=O)Nc1ccc(-c2c(C)[nH]c(C(N)=O)c2-c2ccc(C(=O)NCC3CC3)c(F)c2)c(C)c1.
What is the InChIKey of 3-[4-(cyclopropylmethylcarbamoyl)-3-fluorophenyl]-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is NYSGYHZBXROYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O3/c1-13-10-18(33-26(35)14(2)28)7-9-19(13)22-15(3)32-24(25(30)34)23(22)17-6-8-20(21(29)11-17)27(36)31-12-16-4-5-16/h6-11,16,32H,2,4-5,12H2,1,3H3,(H2,30,34)(H,31,36)(H,33,35).
What are the key properties of 3-[4-(cyclopropylmethylcarbamoyl)-3-fluorophenyl]-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrole-2-carboxamide?
3-[4-(cyclopropylmethylcarbamoyl)-3-fluorophenyl]-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 492.53 g/mol, XLogP of 4.77, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylmethylcarbamoyl)-3-fluorophenyl]-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 175577268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).