(2R,3S)-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol

C25H30F2N4O — CID 59599039

IUPAC(2R,3S)-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol
SMILESCCc1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)Nc3cnn(C)c3)CC2)c1
InChIInChI=1S/C25H30F2N4O/c1-3-17-5-4-6-19(9-17)25(7-8-25)28-15-24(32)23(30-22-14-29-31(2)16-22)12-18-10-20(26)13-21(27)11-18/h4-6,9-11,13-14,16,23-24,28,30,32H,3,7-8,12,15H2,1-2H3/t23-,24+/m0/s1
InChIKeyOAGIYVRUKVJXQI-BJKOFHAPSA-N
MW440.54 g/mol
LogP3.92
Rot. Bonds10

About (2R,3S)-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol

(2R,3S)-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol (PubChem CID 59599039) has the molecular formula C25H30F2N4O and a molecular weight of 440.54 g/mol. Its IUPAC name is (2R,3S)-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol
PubChem CID59599039
Molecular FormulaC25H30F2N4O
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Name(2R,3S)-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol
SMILESCCc1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)Nc3cnn(C)c3)CC2)c1
InChIInChI=1S/C25H30F2N4O/c1-3-17-5-4-6-19(9-17)25(7-8-25)28-15-24(32)23(30-22-14-29-31(2)16-22)12-18-10-20(26)13-21(27)11-18/h4-6,9-11,13-14,16,23-24,28,30,32H,3,7-8,12,15H2,1-2H3/t23-,24+/m0/s1
InChIKeyOAGIYVRUKVJXQI-BJKOFHAPSA-N
XLogP3.92
TPSA62.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol?
The IUPAC name of (2R,3S)-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol (CID 59599039) is (2R,3S)-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol.
What is the SMILES notation for (2R,3S)-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol?
The canonical SMILES for (2R,3S)-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol is CCc1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)Nc3cnn(C)c3)CC2)c1.
What is the InChIKey of (2R,3S)-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol?
The InChIKey is OAGIYVRUKVJXQI-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H30F2N4O/c1-3-17-5-4-6-19(9-17)25(7-8-25)28-15-24(32)23(30-22-14-29-31(2)16-22)12-18-10-20(26)13-21(27)11-18/h4-6,9-11,13-14,16,23-24,28,30,32H,3,7-8,12,15H2,1-2H3/t23-,24+/m0/s1.
What are the key properties of (2R,3S)-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol?
(2R,3S)-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol has a molecular weight of 440.54 g/mol, XLogP of 3.92, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol is sourced from PubChem (CID 59599039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).