1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[1-(2-fluorophenyl)pyrrolidin-3-yl]urea

C19H18F3N5O — CID 166236117

IUPAC1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[1-(2-fluorophenyl)pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc2nc(C(F)F)[nH]c2c1)NC1CCN(c2ccccc2F)C1
InChIInChI=1S/C19H18F3N5O/c20-13-3-1-2-4-16(13)27-8-7-12(10-27)24-19(28)23-11-5-6-14-15(9-11)26-18(25-14)17(21)22/h1-6,9,12,17H,7-8,10H2,(H,25,26)(H2,23,24,28)
InChIKeyTYWQKYNVTVRZRL-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.04
Rot. Bonds4

About 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[1-(2-fluorophenyl)pyrrolidin-3-yl]urea

1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[1-(2-fluorophenyl)pyrrolidin-3-yl]urea (PubChem CID 166236117) has the molecular formula C19H18F3N5O and a molecular weight of 389.38 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[1-(2-fluorophenyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[1-(2-fluorophenyl)pyrrolidin-3-yl]urea
PubChem CID166236117
Molecular FormulaC19H18F3N5O
Molecular Weight389.38 g/mol
Exact Mass389.15
IUPAC Name1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[1-(2-fluorophenyl)pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc2nc(C(F)F)[nH]c2c1)NC1CCN(c2ccccc2F)C1
InChIInChI=1S/C19H18F3N5O/c20-13-3-1-2-4-16(13)27-8-7-12(10-27)24-19(28)23-11-5-6-14-15(9-11)26-18(25-14)17(21)22/h1-6,9,12,17H,7-8,10H2,(H,25,26)(H2,23,24,28)
InChIKeyTYWQKYNVTVRZRL-UHFFFAOYSA-N
XLogP4.04
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2-fluorophenyl)pyrrolidin-3-yl]-3-(1-methylindol-6-yl)urea
CID 166229289
1-[(3S)-1-[2-(difluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 100676372
1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]urea
CID 126784919
1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea
CID 71906546
1-[1-(2-fluorophenyl)piperidin-4-yl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea
CID 31106083
(3aS,6aR)-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 128683584
1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(difluoromethoxy)phenyl]urea
CID 156534076
1-(2-fluorophenyl)-3-[(3R)-1-phenylpyrrolidin-3-yl]urea
CID 95283122
1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[[1-(2-hydroxyethyl)cyclopropyl]methyl]urea
CID 126789939
N-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-1-(thiolan-3-yl)piperidine-4-carboxamide
CID 128531892
1-[1-(3-chloroisoquinolin-1-yl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 154878520
1-(1,5-dimethylpyrazol-3-yl)-3-[(3R)-1-(2-fluorophenyl)piperidin-3-yl]urea
CID 97329029

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[1-(2-fluorophenyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[1-(2-fluorophenyl)pyrrolidin-3-yl]urea (CID 166236117) is 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[1-(2-fluorophenyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[1-(2-fluorophenyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[1-(2-fluorophenyl)pyrrolidin-3-yl]urea is O=C(Nc1ccc2nc(C(F)F)[nH]c2c1)NC1CCN(c2ccccc2F)C1.
What is the InChIKey of 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[1-(2-fluorophenyl)pyrrolidin-3-yl]urea?
The InChIKey is TYWQKYNVTVRZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O/c20-13-3-1-2-4-16(13)27-8-7-12(10-27)24-19(28)23-11-5-6-14-15(9-11)26-18(25-14)17(21)22/h1-6,9,12,17H,7-8,10H2,(H,25,26)(H2,23,24,28).
What are the key properties of 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[1-(2-fluorophenyl)pyrrolidin-3-yl]urea?
1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[1-(2-fluorophenyl)pyrrolidin-3-yl]urea has a molecular weight of 389.38 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[1-(2-fluorophenyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 166236117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).