(2S)-3-cyclohexyl-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-3-yl]propanamide

C25H30F2N4O5 — CID 90978749

IUPAC(2S)-3-cyclohexyl-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-3-yl]propanamide
SMILESO=C(Nc1ccn(C[C@H](O)CO)n1)[C@H](CC1CCCCC1)n1cc(Oc2c(F)cccc2F)cc1O
InChIInChI=1S/C25H30F2N4O5/c26-19-7-4-8-20(27)24(19)36-18-12-23(34)31(14-18)21(11-16-5-2-1-3-6-16)25(35)28-22-9-10-30(29-22)13-17(33)15-32/h4,7-10,12,14,16-17,21,32-34H,1-3,5-6,11,13,15H2,(H,28,29,35)/t17-,21-/m0/s1
InChIKeyUZCBGOUFNYEGJX-UWJYYQICSA-N
MW504.53 g/mol
LogP3.96
Rot. Bonds10

About (2S)-3-cyclohexyl-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-3-yl]propanamide

(2S)-3-cyclohexyl-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-3-yl]propanamide (PubChem CID 90978749) has the molecular formula C25H30F2N4O5 and a molecular weight of 504.53 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-3-yl]propanamide
PubChem CID90978749
Molecular FormulaC25H30F2N4O5
Molecular Weight504.53 g/mol
Exact Mass504.22
IUPAC Name(2S)-3-cyclohexyl-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-3-yl]propanamide
SMILESO=C(Nc1ccn(C[C@H](O)CO)n1)[C@H](CC1CCCCC1)n1cc(Oc2c(F)cccc2F)cc1O
InChIInChI=1S/C25H30F2N4O5/c26-19-7-4-8-20(27)24(19)36-18-12-23(34)31(14-18)21(11-16-5-2-1-3-6-16)25(35)28-22-9-10-30(29-22)13-17(33)15-32/h4,7-10,12,14,16-17,21,32-34H,1-3,5-6,11,13,15H2,(H,28,29,35)/t17-,21-/m0/s1
InChIKeyUZCBGOUFNYEGJX-UWJYYQICSA-N
XLogP3.96
TPSA121.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-cyclopentyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-2-[4-[(3-fluoro-2-pyridinyl)oxy]-6-oxopyridazin-1-yl]propanamide
CID 68994020
(2S)-2-[4-(2-chloro-3-methoxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-4-methylpentanamide
CID 91181434
2-[3-(3-chloro-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide;hydrochloride
CID 66899580
(2S)-3-cyclopentyl-2-(4-cyclopentyloxy-2-hydroxypyrrol-1-yl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
CID 91286970
tert-butyl N-[2-[3-[[(2S)-3-cyclopentyl-2-(2-hydroxy-4-methoxypyrrol-1-yl)propanoyl]amino]pyrazol-1-yl]ethyl]carbamate
CID 91026354
3-cyclopentyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-2-[4-(2,6-dimethylcyclohexyl)oxy-6-oxopyridazin-1-yl]propanamide
CID 68991204
2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclopentyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide
CID 66899999
N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-3-(oxan-4-yl)propanamide
CID 66891635
(2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-hydroxy-4-(propan-2-ylamino)pyrrol-1-yl]propanamide
CID 90871398
(2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide
CID 91040216
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]propanamide
CID 67190733
3-cyclopentyl-2-[4-(2,3-dichlorophenoxy)-6-oxopyridazin-1-yl]-N-[1-(3-hydroxypropyl)pyrazol-3-yl]propanamide
CID 143878459

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-3-yl]propanamide?
The IUPAC name of (2S)-3-cyclohexyl-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-3-yl]propanamide (CID 90978749) is (2S)-3-cyclohexyl-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-3-yl]propanamide.
What is the SMILES notation for (2S)-3-cyclohexyl-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-3-yl]propanamide?
The canonical SMILES for (2S)-3-cyclohexyl-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-3-yl]propanamide is O=C(Nc1ccn(C[C@H](O)CO)n1)[C@H](CC1CCCCC1)n1cc(Oc2c(F)cccc2F)cc1O.
What is the InChIKey of (2S)-3-cyclohexyl-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-3-yl]propanamide?
The InChIKey is UZCBGOUFNYEGJX-UWJYYQICSA-N. The full InChI is InChI=1S/C25H30F2N4O5/c26-19-7-4-8-20(27)24(19)36-18-12-23(34)31(14-18)21(11-16-5-2-1-3-6-16)25(35)28-22-9-10-30(29-22)13-17(33)15-32/h4,7-10,12,14,16-17,21,32-34H,1-3,5-6,11,13,15H2,(H,28,29,35)/t17-,21-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-3-yl]propanamide?
(2S)-3-cyclohexyl-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-3-yl]propanamide has a molecular weight of 504.53 g/mol, XLogP of 3.96, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-3-yl]propanamide is sourced from PubChem (CID 90978749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).