[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate

C29H37F4N5O3 — CID 71164602

IUPAC[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)[C@@H](O)CNc1cccc(F)n1
InChIInChI=1S/C29H37F4N5O3/c1-5-6-8-22(23(39)17-34-26-10-7-9-25(30)36-26)35-27(40)41-24(28(2,3)4)18-38-16-15-21(37-38)19-11-13-20(14-12-19)29(31,32)33/h7,9-16,22-24,39H,5-6,8,17-18H2,1-4H3,(H,34,36)(H,35,40)/t22-,23-,24+/m0/s1
InChIKeyROTGAMNGAWPIKU-KMDXXIMOSA-N
MW579.64 g/mol
LogP6.28
Rot. Bonds12

About [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate

[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate (PubChem CID 71164602) has the molecular formula C29H37F4N5O3 and a molecular weight of 579.64 g/mol. Its IUPAC name is [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate.

Molecular Properties

Compound Name[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate
PubChem CID71164602
Molecular FormulaC29H37F4N5O3
Molecular Weight579.64 g/mol
Exact Mass579.28
IUPAC Name[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)[C@@H](O)CNc1cccc(F)n1
InChIInChI=1S/C29H37F4N5O3/c1-5-6-8-22(23(39)17-34-26-10-7-9-25(30)36-26)35-27(40)41-24(28(2,3)4)18-38-16-15-21(37-38)19-11-13-20(14-12-19)29(31,32)33/h7,9-16,22-24,39H,5-6,8,17-18H2,1-4H3,(H,34,36)(H,35,40)/t22-,23-,24+/m0/s1
InChIKeyROTGAMNGAWPIKU-KMDXXIMOSA-N
XLogP6.28
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.64
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate?
The IUPAC name of [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate (CID 71164602) is [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate.
What is the SMILES notation for [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate?
The canonical SMILES for [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)[C@@H](O)CNc1cccc(F)n1.
What is the InChIKey of [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate?
The InChIKey is ROTGAMNGAWPIKU-KMDXXIMOSA-N. The full InChI is InChI=1S/C29H37F4N5O3/c1-5-6-8-22(23(39)17-34-26-10-7-9-25(30)36-26)35-27(40)41-24(28(2,3)4)18-38-16-15-21(37-38)19-11-13-20(14-12-19)29(31,32)33/h7,9-16,22-24,39H,5-6,8,17-18H2,1-4H3,(H,34,36)(H,35,40)/t22-,23-,24+/m0/s1.
What are the key properties of [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate?
[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate has a molecular weight of 579.64 g/mol, XLogP of 6.28, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate is sourced from PubChem (CID 71164602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).