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

C23H25ClF5N9O — CID 178109580

IUPAC(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-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)n3nc(C(F)(F)F)c(Cl)c3C3CC3)c(-c3nn[nH]n3)c2)CCN1
InChIInChI=1S/C23H25ClF5N9O/c1-11-10-37(7-6-30-11)13-4-5-15(14(8-13)21-32-35-36-33-21)31-22(39)16(9-17(25)26)38-19(12-2-3-12)18(24)20(34-38)23(27,28)29/h4-5,8,11-12,16-17,30H,2-3,6-7,9-10H2,1H3,(H,31,39)(H,32,33,35,36)/t11-,16-/m0/s1
InChIKeyJHHVGVDPPGUFCA-ZBEGNZNMSA-N
MW573.96 g/mol
LogP4.25
Rot. Bonds8

About (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-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-difluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide (PubChem CID 178109580) has the molecular formula C23H25ClF5N9O and a molecular weight of 573.96 g/mol. Its IUPAC name is (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-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-difluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide
PubChem CID178109580
Molecular FormulaC23H25ClF5N9O
Molecular Weight573.96 g/mol
Exact Mass573.18
IUPAC Name(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-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)n3nc(C(F)(F)F)c(Cl)c3C3CC3)c(-c3nn[nH]n3)c2)CCN1
InChIInChI=1S/C23H25ClF5N9O/c1-11-10-37(7-6-30-11)13-4-5-15(14(8-13)21-32-35-36-33-21)31-22(39)16(9-17(25)26)38-19(12-2-3-12)18(24)20(34-38)23(27,28)29/h4-5,8,11-12,16-17,30H,2-3,6-7,9-10H2,1H3,(H,31,39)(H,32,33,35,36)/t11-,16-/m0/s1
InChIKeyJHHVGVDPPGUFCA-ZBEGNZNMSA-N
XLogP4.25
TPSA116.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.96
LogP ≤ 54.25
H-Bond Donors ≤ 53
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]-4,4-difluoro-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-difluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide (CID 178109580) is (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-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-difluoro-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-difluoro-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)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-difluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide?
The InChIKey is JHHVGVDPPGUFCA-ZBEGNZNMSA-N. The full InChI is InChI=1S/C23H25ClF5N9O/c1-11-10-37(7-6-30-11)13-4-5-15(14(8-13)21-32-35-36-33-21)31-22(39)16(9-17(25)26)38-19(12-2-3-12)18(24)20(34-38)23(27,28)29/h4-5,8,11-12,16-17,30H,2-3,6-7,9-10H2,1H3,(H,31,39)(H,32,33,35,36)/t11-,16-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-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-difluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide has a molecular weight of 573.96 g/mol, XLogP of 4.25, 8 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-difluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide is sourced from PubChem (CID 178109580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).