(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide

C24H26ClF5N8O2 — CID 178109638

IUPAC(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide
SMILESCC1CN(c2ccc(NC(=O)[C@H](CC(F)F)n3nc(C(F)(F)F)c(Cl)c3C3CC3)c(-c3nn[nH]n3)c2)C[C@H](C)O1
InChIInChI=1S/C24H26ClF5N8O2/c1-11-9-37(10-12(2)40-11)14-5-6-16(15(7-14)22-32-35-36-33-22)31-23(39)17(8-18(26)27)38-20(13-3-4-13)19(25)21(34-38)24(28,29)30/h5-7,11-13,17-18H,3-4,8-10H2,1-2H3,(H,31,39)(H,32,33,35,36)/t11-,12?,17-/m0/s1
InChIKeyMCLLFBGMGIXCJU-HSLAMFCZSA-N
MW588.97 g/mol
LogP5.06
Rot. Bonds8

About (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide

(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide (PubChem CID 178109638) has the molecular formula C24H26ClF5N8O2 and a molecular weight of 588.97 g/mol. Its IUPAC name is (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide.

Molecular Properties

Compound Name(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide
PubChem CID178109638
Molecular FormulaC24H26ClF5N8O2
Molecular Weight588.97 g/mol
Exact Mass588.18
IUPAC Name(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide
SMILESCC1CN(c2ccc(NC(=O)[C@H](CC(F)F)n3nc(C(F)(F)F)c(Cl)c3C3CC3)c(-c3nn[nH]n3)c2)C[C@H](C)O1
InChIInChI=1S/C24H26ClF5N8O2/c1-11-9-37(10-12(2)40-11)14-5-6-16(15(7-14)22-32-35-36-33-22)31-23(39)17(8-18(26)27)38-20(13-3-4-13)19(25)21(34-38)24(28,29)30/h5-7,11-13,17-18H,3-4,8-10H2,1-2H3,(H,31,39)(H,32,33,35,36)/t11-,12?,17-/m0/s1
InChIKeyMCLLFBGMGIXCJU-HSLAMFCZSA-N
XLogP5.06
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.97
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide?
The IUPAC name of (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide (CID 178109638) is (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide.
What is the SMILES notation for (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide?
The canonical SMILES for (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide is CC1CN(c2ccc(NC(=O)[C@H](CC(F)F)n3nc(C(F)(F)F)c(Cl)c3C3CC3)c(-c3nn[nH]n3)c2)C[C@H](C)O1.
What is the InChIKey of (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide?
The InChIKey is MCLLFBGMGIXCJU-HSLAMFCZSA-N. The full InChI is InChI=1S/C24H26ClF5N8O2/c1-11-9-37(10-12(2)40-11)14-5-6-16(15(7-14)22-32-35-36-33-22)31-23(39)17(8-18(26)27)38-20(13-3-4-13)19(25)21(34-38)24(28,29)30/h5-7,11-13,17-18H,3-4,8-10H2,1-2H3,(H,31,39)(H,32,33,35,36)/t11-,12?,17-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide?
(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide has a molecular weight of 588.97 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide is sourced from PubChem (CID 178109638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).