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

C29H40FN5O3 — CID 58981764

IUPAC[(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)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)cc2)n1)C(C)(C)C)[C@@H](O)CNc1cccc(F)n1
InChIInChI=1S/C29H40FN5O3/c1-6-7-9-23(24(36)18-31-27-11-8-10-26(30)33-27)32-28(37)38-25(29(3,4)5)19-35-17-16-22(34-35)21-14-12-20(2)13-15-21/h8,10-17,23-25,36H,6-7,9,18-19H2,1-5H3,(H,31,33)(H,32,37)/t23-,24-,25+/m0/s1
InChIKeyLMKLUHKSRDCBOW-CCDWMCETSA-N
MW525.67 g/mol
LogP5.57
Rot. Bonds12

About [(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)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-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate (PubChem CID 58981764) has the molecular formula C29H40FN5O3 and a molecular weight of 525.67 g/mol. Its IUPAC name is [(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)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-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate
PubChem CID58981764
Molecular FormulaC29H40FN5O3
Molecular Weight525.67 g/mol
Exact Mass525.31
IUPAC Name[(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)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)cc2)n1)C(C)(C)C)[C@@H](O)CNc1cccc(F)n1
InChIInChI=1S/C29H40FN5O3/c1-6-7-9-23(24(36)18-31-27-11-8-10-26(30)33-27)32-28(37)38-25(29(3,4)5)19-35-17-16-22(34-35)21-14-12-20(2)13-15-21/h8,10-17,23-25,36H,6-7,9,18-19H2,1-5H3,(H,31,33)(H,32,37)/t23-,24-,25+/m0/s1
InChIKeyLMKLUHKSRDCBOW-CCDWMCETSA-N
XLogP5.57
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 55.57
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-methylphenyl)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-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate (CID 58981764) is [(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)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-methylphenyl)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-methylphenyl)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)cc2)n1)C(C)(C)C)[C@@H](O)CNc1cccc(F)n1.
What is the InChIKey of [(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate?
The InChIKey is LMKLUHKSRDCBOW-CCDWMCETSA-N. The full InChI is InChI=1S/C29H40FN5O3/c1-6-7-9-23(24(36)18-31-27-11-8-10-26(30)33-27)32-28(37)38-25(29(3,4)5)19-35-17-16-22(34-35)21-14-12-20(2)13-15-21/h8,10-17,23-25,36H,6-7,9,18-19H2,1-5H3,(H,31,33)(H,32,37)/t23-,24-,25+/m0/s1.
What are the key properties of [(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)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-methylphenyl)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 525.67 g/mol, XLogP of 5.57, 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-methylphenyl)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 58981764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).