N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide

C31H34F2N4O2 — CID 58966626

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide
SMILESCCCc1c(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(C)c2)cnn1-c1ccccc1
InChIInChI=1S/C31H34F2N4O2/c1-3-8-29-27(19-35-37(29)26-11-5-4-6-12-26)31(39)36-28(16-23-14-24(32)17-25(33)15-23)30(38)20-34-18-22-10-7-9-21(2)13-22/h4-7,9-15,17,19,28,30,34,38H,3,8,16,18,20H2,1-2H3,(H,36,39)/t28-,30+/m0/s1
InChIKeyUKITVDUMNNMKPK-MFMCTBQISA-N
MW532.64 g/mol
LogP4.90
Rot. Bonds12

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide (PubChem CID 58966626) has the molecular formula C31H34F2N4O2 and a molecular weight of 532.64 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide
PubChem CID58966626
Molecular FormulaC31H34F2N4O2
Molecular Weight532.64 g/mol
Exact Mass532.26
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide
SMILESCCCc1c(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(C)c2)cnn1-c1ccccc1
InChIInChI=1S/C31H34F2N4O2/c1-3-8-29-27(19-35-37(29)26-11-5-4-6-12-26)31(39)36-28(16-23-14-24(32)17-25(33)15-23)30(38)20-34-18-22-10-7-9-21(2)13-22/h4-7,9-15,17,19,28,30,34,38H,3,8,16,18,20H2,1-2H3,(H,36,39)/t28-,30+/m0/s1
InChIKeyUKITVDUMNNMKPK-MFMCTBQISA-N
XLogP4.90
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 57451640
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69445746
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 57487702
1-N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10209484
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide
CID 58802710
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1-pyridin-4-yltriazole-4-carboxamide
CID 57462755
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-propyl-1,3-benzoxazole-4-carboxamide
CID 58802824
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]naphthalene-1-carboxamide
CID 69413922
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide
CID 21086970
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-phenylpyridine-3-carboxamide
CID 70881611
3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride
CID 68609841

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide (CID 58966626) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide is CCCc1c(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(C)c2)cnn1-c1ccccc1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide?
The InChIKey is UKITVDUMNNMKPK-MFMCTBQISA-N. The full InChI is InChI=1S/C31H34F2N4O2/c1-3-8-29-27(19-35-37(29)26-11-5-4-6-12-26)31(39)36-28(16-23-14-24(32)17-25(33)15-23)30(38)20-34-18-22-10-7-9-21(2)13-22/h4-7,9-15,17,19,28,30,34,38H,3,8,16,18,20H2,1-2H3,(H,36,39)/t28-,30+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide has a molecular weight of 532.64 g/mol, XLogP of 4.90, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide is sourced from PubChem (CID 58966626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).