1-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-[3-(trifluoromethyl)cyclopentyl]urea

C25H30F4N4O4 — CID 155160638

IUPAC1-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-[3-(trifluoromethyl)cyclopentyl]urea
SMILESCc1cc(F)c(NC(=O)NC2CCC(C(F)(F)F)C2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1
InChIInChI=1S/C25H30F4N4O4/c1-15-10-20(26)21(31-24(35)30-18-3-2-17(13-18)25(27,28)29)14-19(15)16-11-22(33-4-7-36-8-5-33)32-23(12-16)37-9-6-34/h10-12,14,17-18,34H,2-9,13H2,1H3,(H2,30,31,35)
InChIKeyHKKVGAKRVKWUPG-UHFFFAOYSA-N
MW526.53 g/mol
LogP4.26
Rot. Bonds7

About 1-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-[3-(trifluoromethyl)cyclopentyl]urea

1-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-[3-(trifluoromethyl)cyclopentyl]urea (PubChem CID 155160638) has the molecular formula C25H30F4N4O4 and a molecular weight of 526.53 g/mol. Its IUPAC name is 1-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-[3-(trifluoromethyl)cyclopentyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-[3-(trifluoromethyl)cyclopentyl]urea
PubChem CID155160638
Molecular FormulaC25H30F4N4O4
Molecular Weight526.53 g/mol
Exact Mass526.22
IUPAC Name1-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-[3-(trifluoromethyl)cyclopentyl]urea
SMILESCc1cc(F)c(NC(=O)NC2CCC(C(F)(F)F)C2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1
InChIInChI=1S/C25H30F4N4O4/c1-15-10-20(26)21(31-24(35)30-18-3-2-17(13-18)25(27,28)29)14-19(15)16-11-22(33-4-7-36-8-5-33)32-23(12-16)37-9-6-34/h10-12,14,17-18,34H,2-9,13H2,1H3,(H2,30,31,35)
InChIKeyHKKVGAKRVKWUPG-UHFFFAOYSA-N
XLogP4.26
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.53
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 155144936
N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide
CID 155160630
N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 155160569
N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 155160607
(3E)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethylidene)pyrrolidine-1-carboxamide
CID 155160609
N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-6-azaspiro[3.5]nonane-6-carboxamide
CID 155160592
3,3,4,4-tetrafluoro-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 155160622
(3R)-N-[2-fluoro-5-[2-[(2R)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 167395770
N-[2-fluoro-4-methyl-5-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)-2,5-dihydropyrrole-1-carboxamide
CID 155253739
(3S)-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide
CID 155160905
3-hydroxy-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 155160907
tert-butyl 4-[[4-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 168928869

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-[3-(trifluoromethyl)cyclopentyl]urea?
The IUPAC name of 1-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-[3-(trifluoromethyl)cyclopentyl]urea (CID 155160638) is 1-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-[3-(trifluoromethyl)cyclopentyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-[3-(trifluoromethyl)cyclopentyl]urea?
The canonical SMILES for 1-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-[3-(trifluoromethyl)cyclopentyl]urea is Cc1cc(F)c(NC(=O)NC2CCC(C(F)(F)F)C2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1.
What is the InChIKey of 1-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-[3-(trifluoromethyl)cyclopentyl]urea?
The InChIKey is HKKVGAKRVKWUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F4N4O4/c1-15-10-20(26)21(31-24(35)30-18-3-2-17(13-18)25(27,28)29)14-19(15)16-11-22(33-4-7-36-8-5-33)32-23(12-16)37-9-6-34/h10-12,14,17-18,34H,2-9,13H2,1H3,(H2,30,31,35).
What are the key properties of 1-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-[3-(trifluoromethyl)cyclopentyl]urea?
1-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-[3-(trifluoromethyl)cyclopentyl]urea has a molecular weight of 526.53 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-[3-(trifluoromethyl)cyclopentyl]urea is sourced from PubChem (CID 155160638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).