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

C23H24ClF6N9O — CID 178109610

IUPAC(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide
SMILESC[C@H]1CN(c2ccc(NC(=O)[C@H](CC(F)(F)F)n3nc(C(F)(F)F)c(Cl)c3C3CC3)c(-c3nn[nH]n3)c2)CCN1
InChIInChI=1S/C23H24ClF6N9O/c1-11-10-38(7-6-31-11)13-4-5-15(14(8-13)20-33-36-37-34-20)32-21(40)16(9-22(25,26)27)39-18(12-2-3-12)17(24)19(35-39)23(28,29)30/h4-5,8,11-12,16,31H,2-3,6-7,9-10H2,1H3,(H,32,40)(H,33,34,36,37)/t11-,16-/m0/s1
InChIKeyJQVMSPTWKVJCKU-ZBEGNZNMSA-N
MW591.95 g/mol
LogP4.54
Rot. Bonds7

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

(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide (PubChem CID 178109610) has the molecular formula C23H24ClF6N9O and a molecular weight of 591.95 g/mol. Its IUPAC name is (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide
PubChem CID178109610
Molecular FormulaC23H24ClF6N9O
Molecular Weight591.95 g/mol
Exact Mass591.17
IUPAC Name(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide
SMILESC[C@H]1CN(c2ccc(NC(=O)[C@H](CC(F)(F)F)n3nc(C(F)(F)F)c(Cl)c3C3CC3)c(-c3nn[nH]n3)c2)CCN1
InChIInChI=1S/C23H24ClF6N9O/c1-11-10-38(7-6-31-11)13-4-5-15(14(8-13)20-33-36-37-34-20)32-21(40)16(9-22(25,26)27)39-18(12-2-3-12)17(24)19(35-39)23(28,29)30/h4-5,8,11-12,16,31H,2-3,6-7,9-10H2,1H3,(H,32,40)(H,33,34,36,37)/t11-,16-/m0/s1
InChIKeyJQVMSPTWKVJCKU-ZBEGNZNMSA-N
XLogP4.54
TPSA116.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.95
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-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]-4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide?
The IUPAC name of (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide (CID 178109610) is (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-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]-4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide?
The canonical SMILES for (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide is C[C@H]1CN(c2ccc(NC(=O)[C@H](CC(F)(F)F)n3nc(C(F)(F)F)c(Cl)c3C3CC3)c(-c3nn[nH]n3)c2)CCN1.
What is the InChIKey of (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide?
The InChIKey is JQVMSPTWKVJCKU-ZBEGNZNMSA-N. The full InChI is InChI=1S/C23H24ClF6N9O/c1-11-10-38(7-6-31-11)13-4-5-15(14(8-13)20-33-36-37-34-20)32-21(40)16(9-22(25,26)27)39-18(12-2-3-12)17(24)19(35-39)23(28,29)30/h4-5,8,11-12,16,31H,2-3,6-7,9-10H2,1H3,(H,32,40)(H,33,34,36,37)/t11-,16-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide?
(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide has a molecular weight of 591.95 g/mol, XLogP of 4.54, 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-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide is sourced from PubChem (CID 178109610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).