4-(3,5-difluorophenyl)-3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(3-methoxyphenyl)methylamino]butan-2-ol

C23H27F2N5O4 — CID 21085902

IUPAC4-(3,5-difluorophenyl)-3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(3-methoxyphenyl)methylamino]butan-2-ol
SMILESCOc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)Nc2c([N+](=O)[O-])c(C)nn2C)c1
InChIInChI=1S/C23H27F2N5O4/c1-14-22(30(32)33)23(29(2)28-14)27-20(10-16-7-17(24)11-18(25)8-16)21(31)13-26-12-15-5-4-6-19(9-15)34-3/h4-9,11,20-21,26-27,31H,10,12-13H2,1-3H3
InChIKeyJJIJVWPZDSKNSN-UHFFFAOYSA-N
MW475.50 g/mol
LogP3.10
Rot. Bonds11

About 4-(3,5-difluorophenyl)-3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(3-methoxyphenyl)methylamino]butan-2-ol

4-(3,5-difluorophenyl)-3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(3-methoxyphenyl)methylamino]butan-2-ol (PubChem CID 21085902) has the molecular formula C23H27F2N5O4 and a molecular weight of 475.50 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(3-methoxyphenyl)methylamino]butan-2-ol.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(3-methoxyphenyl)methylamino]butan-2-ol
PubChem CID21085902
Molecular FormulaC23H27F2N5O4
Molecular Weight475.50 g/mol
Exact Mass475.20
IUPAC Name4-(3,5-difluorophenyl)-3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(3-methoxyphenyl)methylamino]butan-2-ol
SMILESCOc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)Nc2c([N+](=O)[O-])c(C)nn2C)c1
InChIInChI=1S/C23H27F2N5O4/c1-14-22(30(32)33)23(29(2)28-14)27-20(10-16-7-17(24)11-18(25)8-16)21(31)13-26-12-15-5-4-6-19(9-15)34-3/h4-9,11,20-21,26-27,31H,10,12-13H2,1-3H3
InChIKeyJJIJVWPZDSKNSN-UHFFFAOYSA-N
XLogP3.10
TPSA114.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol;dihydrochloride
CID 57487215
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]naphthalene-1-carboxamide
CID 69413922
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(3-ethyl-5-methylimidazole-4-carbonyl)-5-methylbenzamide
CID 68608814
3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide
CID 21085714
4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]-3-(7H-purin-6-ylamino)butan-2-ol
CID 21085895
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-methyl-5-(4-methylbenzoyl)benzamide
CID 68609709
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2,5-dimethylbenzoyl)-5-methylbenzamide
CID 68609417
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2,4-dimethoxyphenyl)acetamide
CID 57487592
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-5-methyl-1,3-oxazole-4-carboxamide
CID 68610985
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-5-methyl-1,3-oxazole-4-carboxamide
CID 21094742
1-N-[(2S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70899230
(2R,3S)-3-[(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol
CID 58802478

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(3-methoxyphenyl)methylamino]butan-2-ol?
The IUPAC name of 4-(3,5-difluorophenyl)-3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(3-methoxyphenyl)methylamino]butan-2-ol (CID 21085902) is 4-(3,5-difluorophenyl)-3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(3-methoxyphenyl)methylamino]butan-2-ol.
What is the SMILES notation for 4-(3,5-difluorophenyl)-3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(3-methoxyphenyl)methylamino]butan-2-ol?
The canonical SMILES for 4-(3,5-difluorophenyl)-3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(3-methoxyphenyl)methylamino]butan-2-ol is COc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)Nc2c([N+](=O)[O-])c(C)nn2C)c1.
What is the InChIKey of 4-(3,5-difluorophenyl)-3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(3-methoxyphenyl)methylamino]butan-2-ol?
The InChIKey is JJIJVWPZDSKNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5O4/c1-14-22(30(32)33)23(29(2)28-14)27-20(10-16-7-17(24)11-18(25)8-16)21(31)13-26-12-15-5-4-6-19(9-15)34-3/h4-9,11,20-21,26-27,31H,10,12-13H2,1-3H3.
What are the key properties of 4-(3,5-difluorophenyl)-3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(3-methoxyphenyl)methylamino]butan-2-ol?
4-(3,5-difluorophenyl)-3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(3-methoxyphenyl)methylamino]butan-2-ol has a molecular weight of 475.50 g/mol, XLogP of 3.10, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(3-methoxyphenyl)methylamino]butan-2-ol is sourced from PubChem (CID 21085902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).