1-[4-[3-amino-1-(morpholin-2-ylmethyl)pyrrol-2-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C23H22F5N5O2 — CID 69288341

IUPAC1-[4-[3-amino-1-(morpholin-2-ylmethyl)pyrrol-2-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1ccn(CC2CNCCO2)c1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)c(F)c1
InChIInChI=1S/C23H22F5N5O2/c24-16-3-2-14(23(26,27)28)10-20(16)32-22(34)31-19-4-1-13(9-17(19)25)21-18(29)5-7-33(21)12-15-11-30-6-8-35-15/h1-5,7,9-10,15,30H,6,8,11-12,29H2,(H2,31,32,34)
InChIKeyKKLKNFZVBGEFNV-UHFFFAOYSA-N
MW495.45 g/mol
LogP4.67
Rot. Bonds5

About 1-[4-[3-amino-1-(morpholin-2-ylmethyl)pyrrol-2-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[3-amino-1-(morpholin-2-ylmethyl)pyrrol-2-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 69288341) has the molecular formula C23H22F5N5O2 and a molecular weight of 495.45 g/mol. Its IUPAC name is 1-[4-[3-amino-1-(morpholin-2-ylmethyl)pyrrol-2-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[3-amino-1-(morpholin-2-ylmethyl)pyrrol-2-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID69288341
Molecular FormulaC23H22F5N5O2
Molecular Weight495.45 g/mol
Exact Mass495.17
IUPAC Name1-[4-[3-amino-1-(morpholin-2-ylmethyl)pyrrol-2-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1ccn(CC2CNCCO2)c1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)c(F)c1
InChIInChI=1S/C23H22F5N5O2/c24-16-3-2-14(23(26,27)28)10-20(16)32-22(34)31-19-4-1-13(9-17(19)25)21-18(29)5-7-33(21)12-15-11-30-6-8-35-15/h1-5,7,9-10,15,30H,6,8,11-12,29H2,(H2,31,32,34)
InChIKeyKKLKNFZVBGEFNV-UHFFFAOYSA-N
XLogP4.67
TPSA93.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(Dimethylamino)ethyl]-3-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea
CID 163286284
ATM Inhibitor-3
CID 163286301
1-(3-fluorobenzyl)-3-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)urea
CID 11712583
1-[2-(Dimethylamino)ethyl]-3-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]urea
CID 163286302
1-[2,3-Difluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 163286347
1-(1-phenyl-2-(pyrazin-2-yl)ethyl)-3-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)urea
CID 45267735
1-(2-morpholino-1-phenylethyl)-3-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)urea
CID 45270319
1-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46881716
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 53536016
N-[5-amino-2-(4-fluorophenyl)-4-pyridinyl]pyrrolidine-1-carboxamide
CID 124190622
1-[2-Methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71465982
4-(4-fluorophenyl)-N-[1-(2-methoxyethyl)-1H-indol-3-yl]piperazine-1-carboxamide
CID 16813078

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-1-(morpholin-2-ylmethyl)pyrrol-2-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[3-amino-1-(morpholin-2-ylmethyl)pyrrol-2-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 69288341) is 1-[4-[3-amino-1-(morpholin-2-ylmethyl)pyrrol-2-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[3-amino-1-(morpholin-2-ylmethyl)pyrrol-2-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[3-amino-1-(morpholin-2-ylmethyl)pyrrol-2-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is Nc1ccn(CC2CNCCO2)c1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)c(F)c1.
What is the InChIKey of 1-[4-[3-amino-1-(morpholin-2-ylmethyl)pyrrol-2-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is KKLKNFZVBGEFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F5N5O2/c24-16-3-2-14(23(26,27)28)10-20(16)32-22(34)31-19-4-1-13(9-17(19)25)21-18(29)5-7-33(21)12-15-11-30-6-8-35-15/h1-5,7,9-10,15,30H,6,8,11-12,29H2,(H2,31,32,34).
What are the key properties of 1-[4-[3-amino-1-(morpholin-2-ylmethyl)pyrrol-2-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[3-amino-1-(morpholin-2-ylmethyl)pyrrol-2-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 495.45 g/mol, XLogP of 4.67, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-amino-1-(morpholin-2-ylmethyl)pyrrol-2-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 69288341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).