N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-(2,3-dihydro-1H-indol-3-yl)-N-[(3-ethylphenyl)methyl]-1H-pyrazole-3-carboxamide

C31H33F2N5O2 — CID 71083957

About N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-(2,3-dihydro-1H-indol-3-yl)-N-[(3-ethylphenyl)methyl]-1H-pyrazole-3-carboxamide

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-(2,3-dihydro-1H-indol-3-yl)-N-[(3-ethylphenyl)methyl]-1H-pyrazole-3-carboxamide (PubChem CID 71083957) has the molecular formula C31H33F2N5O2 and a molecular weight of 545.63 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-(2,3-dihydro-1H-indol-3-yl)-N-[(3-ethylphenyl)methyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-(2,3-dihydro-1H-indol-3-yl)-N-[(3-ethylphenyl)methyl]-1H-pyrazole-3-carboxamide
• PubChem CID: 71083957
• Molecular Formula: C31H33F2N5O2
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.26
• IUPAC Name: N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-(2,3-dihydro-1H-indol-3-yl)-N-[(3-ethylphenyl)methyl]-1H-pyrazole-3-carboxamide
• SMILES: CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2cc(C3CNc4ccccc43)[nH]n2)c1
• InChI: InChI=1S/C31H33F2N5O2/c1-2-19-6-5-7-20(10-19)17-38(18-30(39)26(34)13-21-11-22(32)14-23(33)12-21)31(40)29-15-28(36-37-29)25-16-35-27-9-4-3-8-24(25)27/h3-12,14-15,25-26,30,35,39H,2,13,16-18,34H2,1H3,(H,36,37)/t25?,26-,30+/m0/s1
• InChIKey: WFKGQUUIDFKQDN-DFLRTBKVSA-N
• XLogP: 4.38
• TPSA: 107.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-(2,3-dihydro-1H-indol-3-yl)-N-[(3-ethylphenyl)methyl]-1H-pyrazole-3-carboxamide?

The IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-(2,3-dihydro-1H-indol-3-yl)-N-[(3-ethylphenyl)methyl]-1H-pyrazole-3-carboxamide (CID 71083957) is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-(2,3-dihydro-1H-indol-3-yl)-N-[(3-ethylphenyl)methyl]-1H-pyrazole-3-carboxamide.

What is the SMILES notation for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-(2,3-dihydro-1H-indol-3-yl)-N-[(3-ethylphenyl)methyl]-1H-pyrazole-3-carboxamide?

The canonical SMILES for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-(2,3-dihydro-1H-indol-3-yl)-N-[(3-ethylphenyl)methyl]-1H-pyrazole-3-carboxamide is CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2cc(C3CNc4ccccc43)[nH]n2)c1.

What is the InChIKey of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-(2,3-dihydro-1H-indol-3-yl)-N-[(3-ethylphenyl)methyl]-1H-pyrazole-3-carboxamide?

The InChIKey is WFKGQUUIDFKQDN-DFLRTBKVSA-N. The full InChI is InChI=1S/C31H33F2N5O2/c1-2-19-6-5-7-20(10-19)17-38(18-30(39)26(34)13-21-11-22(32)14-23(33)12-21)31(40)29-15-28(36-37-29)25-16-35-27-9-4-3-8-24(25)27/h3-12,14-15,25-26,30,35,39H,2,13,16-18,34H2,1H3,(H,36,37)/t25?,26-,30+/m0/s1.

What are the key properties of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-(2,3-dihydro-1H-indol-3-yl)-N-[(3-ethylphenyl)methyl]-1H-pyrazole-3-carboxamide?

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-(2,3-dihydro-1H-indol-3-yl)-N-[(3-ethylphenyl)methyl]-1H-pyrazole-3-carboxamide has a molecular weight of 545.63 g/mol, XLogP of 4.38, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-(2,3-dihydro-1H-indol-3-yl)-N-[(3-ethylphenyl)methyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 71083957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).