(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]butanamide

C23H21ClF6N8O — CID 178109671

IUPAC(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]butanamide
SMILESO=C(Nc1ccc(N2CCC=C(F)C2)cc1-c1nn[nH]n1)[C@H](CC(F)F)n1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C23H21ClF6N8O/c24-18-19(11-3-4-11)38(34-20(18)23(28,29)30)16(9-17(26)27)22(39)31-15-6-5-13(37-7-1-2-12(25)10-37)8-14(15)21-32-35-36-33-21/h2,5-6,8,11,16-17H,1,3-4,7,9-10H2,(H,31,39)(H,32,33,35,36)/t16-/m0/s1
InChIKeyPBEMEGBRRQAUGH-INIZCTEOSA-N
MW574.92 g/mol
LogP5.51
Rot. Bonds8

About (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]butanamide

(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]butanamide (PubChem CID 178109671) has the molecular formula C23H21ClF6N8O and a molecular weight of 574.92 g/mol. Its IUPAC name is (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]butanamide
PubChem CID178109671
Molecular FormulaC23H21ClF6N8O
Molecular Weight574.92 g/mol
Exact Mass574.14
IUPAC Name(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]butanamide
SMILESO=C(Nc1ccc(N2CCC=C(F)C2)cc1-c1nn[nH]n1)[C@H](CC(F)F)n1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C23H21ClF6N8O/c24-18-19(11-3-4-11)38(34-20(18)23(28,29)30)16(9-17(26)27)22(39)31-15-6-5-13(37-7-1-2-12(25)10-37)8-14(15)21-32-35-36-33-21/h2,5-6,8,11,16-17H,1,3-4,7,9-10H2,(H,31,39)(H,32,33,35,36)/t16-/m0/s1
InChIKeyPBEMEGBRRQAUGH-INIZCTEOSA-N
XLogP5.51
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.92
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]butanamide?
The IUPAC name of (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]butanamide (CID 178109671) is (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]butanamide?
The canonical SMILES for (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]butanamide is O=C(Nc1ccc(N2CCC=C(F)C2)cc1-c1nn[nH]n1)[C@H](CC(F)F)n1nc(C(F)(F)F)c(Cl)c1C1CC1.
What is the InChIKey of (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]butanamide?
The InChIKey is PBEMEGBRRQAUGH-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21ClF6N8O/c24-18-19(11-3-4-11)38(34-20(18)23(28,29)30)16(9-17(26)27)22(39)31-15-6-5-13(37-7-1-2-12(25)10-37)8-14(15)21-32-35-36-33-21/h2,5-6,8,11,16-17H,1,3-4,7,9-10H2,(H,31,39)(H,32,33,35,36)/t16-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]butanamide?
(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]butanamide has a molecular weight of 574.92 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]butanamide is sourced from PubChem (CID 178109671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).