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

C23H27ClF3N9O — CID 178109595

IUPAC(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1[C@@H](CC1CC1)C(=O)Nc1ccc(N2CCN[C@@H](C)C2)cc1-c1nn[nH]n1
InChIInChI=1S/C23H27ClF3N9O/c1-12-11-35(8-7-28-12)15-5-6-17(16(10-15)21-30-33-34-31-21)29-22(37)18(9-14-3-4-14)36-13(2)19(24)20(32-36)23(25,26)27/h5-6,10,12,14,18,28H,3-4,7-9,11H2,1-2H3,(H,29,37)(H,30,31,33,34)/t12-,18-/m0/s1
InChIKeyIFLZTFGMWYXNGA-SGTLLEGYSA-N
MW537.98 g/mol
LogP3.82
Rot. Bonds7

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

(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide (PubChem CID 178109595) has the molecular formula C23H27ClF3N9O and a molecular weight of 537.98 g/mol. Its IUPAC name is (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide
PubChem CID178109595
Molecular FormulaC23H27ClF3N9O
Molecular Weight537.98 g/mol
Exact Mass537.20
IUPAC Name(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1[C@@H](CC1CC1)C(=O)Nc1ccc(N2CCN[C@@H](C)C2)cc1-c1nn[nH]n1
InChIInChI=1S/C23H27ClF3N9O/c1-12-11-35(8-7-28-12)15-5-6-17(16(10-15)21-30-33-34-31-21)29-22(37)18(9-14-3-4-14)36-13(2)19(24)20(32-36)23(25,26)27/h5-6,10,12,14,18,28H,3-4,7-9,11H2,1-2H3,(H,29,37)(H,30,31,33,34)/t12-,18-/m0/s1
InChIKeyIFLZTFGMWYXNGA-SGTLLEGYSA-N
XLogP3.82
TPSA116.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.98
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-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-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide?
The IUPAC name of (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide (CID 178109595) is (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide is Cc1c(Cl)c(C(F)(F)F)nn1[C@@H](CC1CC1)C(=O)Nc1ccc(N2CCN[C@@H](C)C2)cc1-c1nn[nH]n1.
What is the InChIKey of (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide?
The InChIKey is IFLZTFGMWYXNGA-SGTLLEGYSA-N. The full InChI is InChI=1S/C23H27ClF3N9O/c1-12-11-35(8-7-28-12)15-5-6-17(16(10-15)21-30-33-34-31-21)29-22(37)18(9-14-3-4-14)36-13(2)19(24)20(32-36)23(25,26)27/h5-6,10,12,14,18,28H,3-4,7-9,11H2,1-2H3,(H,29,37)(H,30,31,33,34)/t12-,18-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide?
(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide has a molecular weight of 537.98 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide is sourced from PubChem (CID 178109595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).