[3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid

C29H38F3N5O5S — CID 90950360

IUPAC[3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid
SMILESCCCC[C@@H]([C@@H](O)CNS(=O)(=O)c1ccccn1)N(C(=O)O)C(Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C
InChIInChI=1S/C29H38F3N5O5S/c1-5-6-9-23(24(38)18-34-43(41,42)26-10-7-8-16-33-26)37(27(39)40)25(28(2,3)4)19-36-17-15-22(35-36)20-11-13-21(14-12-20)29(30,31)32/h7-8,10-17,23-25,34,38H,5-6,9,18-19H2,1-4H3,(H,39,40)/t23-,24-,25?/m0/s1
InChIKeyIYFRWZYIZNFCRS-JWDFLIAJSA-N
MW625.71 g/mol
LogP5.26
Rot. Bonds13

About [3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid

[3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid (PubChem CID 90950360) has the molecular formula C29H38F3N5O5S and a molecular weight of 625.71 g/mol. Its IUPAC name is [3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid.

Molecular Properties

Compound Name[3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid
PubChem CID90950360
Molecular FormulaC29H38F3N5O5S
Molecular Weight625.71 g/mol
Exact Mass625.25
IUPAC Name[3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid
SMILESCCCC[C@@H]([C@@H](O)CNS(=O)(=O)c1ccccn1)N(C(=O)O)C(Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C
InChIInChI=1S/C29H38F3N5O5S/c1-5-6-9-23(24(38)18-34-43(41,42)26-10-7-8-16-33-26)37(27(39)40)25(28(2,3)4)19-36-17-15-22(35-36)20-11-13-21(14-12-20)29(30,31)32/h7-8,10-17,23-25,34,38H,5-6,9,18-19H2,1-4H3,(H,39,40)/t23-,24-,25?/m0/s1
InChIKeyIYFRWZYIZNFCRS-JWDFLIAJSA-N
XLogP5.26
TPSA137.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.71
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid?
The IUPAC name of [3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid (CID 90950360) is [3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid.
What is the SMILES notation for [3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid?
The canonical SMILES for [3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid is CCCC[C@@H]([C@@H](O)CNS(=O)(=O)c1ccccn1)N(C(=O)O)C(Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C.
What is the InChIKey of [3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid?
The InChIKey is IYFRWZYIZNFCRS-JWDFLIAJSA-N. The full InChI is InChI=1S/C29H38F3N5O5S/c1-5-6-9-23(24(38)18-34-43(41,42)26-10-7-8-16-33-26)37(27(39)40)25(28(2,3)4)19-36-17-15-22(35-36)20-11-13-21(14-12-20)29(30,31)32/h7-8,10-17,23-25,34,38H,5-6,9,18-19H2,1-4H3,(H,39,40)/t23-,24-,25?/m0/s1.
What are the key properties of [3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid?
[3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid has a molecular weight of 625.71 g/mol, XLogP of 5.26, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid is sourced from PubChem (CID 90950360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).