4-(4-amino-2-methylphenyl)-3-[4-[(1-fluorocyclopropyl)methylcarbamoyl]-3-methoxyphenyl]-5-(methoxymethyl)-1H-pyrrole-2-carboxamide

C26H29FN4O4 — CID 170700044

IUPAC4-(4-amino-2-methylphenyl)-3-[4-[(1-fluorocyclopropyl)methylcarbamoyl]-3-methoxyphenyl]-5-(methoxymethyl)-1H-pyrrole-2-carboxamide
SMILESCOCc1[nH]c(C(N)=O)c(-c2ccc(C(=O)NCC3(F)CC3)c(OC)c2)c1-c1ccc(N)cc1C
InChIInChI=1S/C26H29FN4O4/c1-14-10-16(28)5-7-17(14)22-19(12-34-2)31-23(24(29)32)21(22)15-4-6-18(20(11-15)35-3)25(33)30-13-26(27)8-9-26/h4-7,10-11,31H,8-9,12-13,28H2,1-3H3,(H2,29,32)(H,30,33)
InChIKeyUVVXZNDVHBRKFL-UHFFFAOYSA-N
MW480.54 g/mol
LogP3.73
Rot. Bonds9

About 4-(4-amino-2-methylphenyl)-3-[4-[(1-fluorocyclopropyl)methylcarbamoyl]-3-methoxyphenyl]-5-(methoxymethyl)-1H-pyrrole-2-carboxamide

4-(4-amino-2-methylphenyl)-3-[4-[(1-fluorocyclopropyl)methylcarbamoyl]-3-methoxyphenyl]-5-(methoxymethyl)-1H-pyrrole-2-carboxamide (PubChem CID 170700044) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is 4-(4-amino-2-methylphenyl)-3-[4-[(1-fluorocyclopropyl)methylcarbamoyl]-3-methoxyphenyl]-5-(methoxymethyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(4-amino-2-methylphenyl)-3-[4-[(1-fluorocyclopropyl)methylcarbamoyl]-3-methoxyphenyl]-5-(methoxymethyl)-1H-pyrrole-2-carboxamide
PubChem CID170700044
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC Name4-(4-amino-2-methylphenyl)-3-[4-[(1-fluorocyclopropyl)methylcarbamoyl]-3-methoxyphenyl]-5-(methoxymethyl)-1H-pyrrole-2-carboxamide
SMILESCOCc1[nH]c(C(N)=O)c(-c2ccc(C(=O)NCC3(F)CC3)c(OC)c2)c1-c1ccc(N)cc1C
InChIInChI=1S/C26H29FN4O4/c1-14-10-16(28)5-7-17(14)22-19(12-34-2)31-23(24(29)32)21(22)15-4-6-18(20(11-15)35-3)25(33)30-13-26(27)8-9-26/h4-7,10-11,31H,8-9,12-13,28H2,1-3H3,(H2,29,32)(H,30,33)
InChIKeyUVVXZNDVHBRKFL-UHFFFAOYSA-N
XLogP3.73
TPSA132.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-methylphenyl)-3-[4-[(1-fluorocyclopropyl)methylcarbamoyl]-3-methoxyphenyl]-5-(methoxymethyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(4-amino-2-methylphenyl)-3-[4-[(1-fluorocyclopropyl)methylcarbamoyl]-3-methoxyphenyl]-5-(methoxymethyl)-1H-pyrrole-2-carboxamide (CID 170700044) is 4-(4-amino-2-methylphenyl)-3-[4-[(1-fluorocyclopropyl)methylcarbamoyl]-3-methoxyphenyl]-5-(methoxymethyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(4-amino-2-methylphenyl)-3-[4-[(1-fluorocyclopropyl)methylcarbamoyl]-3-methoxyphenyl]-5-(methoxymethyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(4-amino-2-methylphenyl)-3-[4-[(1-fluorocyclopropyl)methylcarbamoyl]-3-methoxyphenyl]-5-(methoxymethyl)-1H-pyrrole-2-carboxamide is COCc1[nH]c(C(N)=O)c(-c2ccc(C(=O)NCC3(F)CC3)c(OC)c2)c1-c1ccc(N)cc1C.
What is the InChIKey of 4-(4-amino-2-methylphenyl)-3-[4-[(1-fluorocyclopropyl)methylcarbamoyl]-3-methoxyphenyl]-5-(methoxymethyl)-1H-pyrrole-2-carboxamide?
The InChIKey is UVVXZNDVHBRKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-14-10-16(28)5-7-17(14)22-19(12-34-2)31-23(24(29)32)21(22)15-4-6-18(20(11-15)35-3)25(33)30-13-26(27)8-9-26/h4-7,10-11,31H,8-9,12-13,28H2,1-3H3,(H2,29,32)(H,30,33).
What are the key properties of 4-(4-amino-2-methylphenyl)-3-[4-[(1-fluorocyclopropyl)methylcarbamoyl]-3-methoxyphenyl]-5-(methoxymethyl)-1H-pyrrole-2-carboxamide?
4-(4-amino-2-methylphenyl)-3-[4-[(1-fluorocyclopropyl)methylcarbamoyl]-3-methoxyphenyl]-5-(methoxymethyl)-1H-pyrrole-2-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 3.73, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-methylphenyl)-3-[4-[(1-fluorocyclopropyl)methylcarbamoyl]-3-methoxyphenyl]-5-(methoxymethyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 170700044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).