(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide

C26H30ClF3N8O — CID 178109581

IUPAC(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide
SMILESC[C@@H]1CCCN(c2ccc(NC(=O)[C@H](CC3CC3)n3nc(C(F)(F)F)c(Cl)c3C3CC3)c(-c3nn[nH]n3)c2)C1
InChIInChI=1S/C26H30ClF3N8O/c1-14-3-2-10-37(13-14)17-8-9-19(18(12-17)24-32-35-36-33-24)31-25(39)20(11-15-4-5-15)38-22(16-6-7-16)21(27)23(34-38)26(28,29)30/h8-9,12,14-16,20H,2-7,10-11,13H2,1H3,(H,31,39)(H,32,33,35,36)/t14-,20+/m1/s1
InChIKeyDAXAPTCKCDRGOR-VLIAUNLRSA-N
MW563.03 g/mol
LogP5.83
Rot. Bonds8

About (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide

(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide (PubChem CID 178109581) has the molecular formula C26H30ClF3N8O and a molecular weight of 563.03 g/mol. Its IUPAC name is (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide
PubChem CID178109581
Molecular FormulaC26H30ClF3N8O
Molecular Weight563.03 g/mol
Exact Mass562.22
IUPAC Name(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide
SMILESC[C@@H]1CCCN(c2ccc(NC(=O)[C@H](CC3CC3)n3nc(C(F)(F)F)c(Cl)c3C3CC3)c(-c3nn[nH]n3)c2)C1
InChIInChI=1S/C26H30ClF3N8O/c1-14-3-2-10-37(13-14)17-8-9-19(18(12-17)24-32-35-36-33-24)31-25(39)20(11-15-4-5-15)38-22(16-6-7-16)21(27)23(34-38)26(28,29)30/h8-9,12,14-16,20H,2-7,10-11,13H2,1H3,(H,31,39)(H,32,33,35,36)/t14-,20+/m1/s1
InChIKeyDAXAPTCKCDRGOR-VLIAUNLRSA-N
XLogP5.83
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.03
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide 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]-3-cyclopropyl-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide?
The IUPAC name of (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide (CID 178109581) is (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide is C[C@@H]1CCCN(c2ccc(NC(=O)[C@H](CC3CC3)n3nc(C(F)(F)F)c(Cl)c3C3CC3)c(-c3nn[nH]n3)c2)C1.
What is the InChIKey of (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide?
The InChIKey is DAXAPTCKCDRGOR-VLIAUNLRSA-N. The full InChI is InChI=1S/C26H30ClF3N8O/c1-14-3-2-10-37(13-14)17-8-9-19(18(12-17)24-32-35-36-33-24)31-25(39)20(11-15-4-5-15)38-22(16-6-7-16)21(27)23(34-38)26(28,29)30/h8-9,12,14-16,20H,2-7,10-11,13H2,1H3,(H,31,39)(H,32,33,35,36)/t14-,20+/m1/s1.
What are the key properties of (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide?
(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide has a molecular weight of 563.03 g/mol, XLogP of 5.83, 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]-3-cyclopropyl-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide is sourced from PubChem (CID 178109581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).