(2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol

C26H32F2N4O — CID 59599078

IUPAC(2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol
SMILESCCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)Nc1cnn(C)c1)CCC2
InChIInChI=1S/C26H32F2N4O/c1-3-17-7-8-19-5-4-6-24(23(19)11-17)29-15-26(33)25(31-22-14-30-32(2)16-22)12-18-9-20(27)13-21(28)10-18/h7-11,13-14,16,24-26,29,31,33H,3-6,12,15H2,1-2H3/t24-,25-,26+/m0/s1
InChIKeyCUDHSLWAVDPOBM-KKUQBAQOSA-N
MW454.57 g/mol
LogP4.31
Rot. Bonds9

About (2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol

(2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol (PubChem CID 59599078) has the molecular formula C26H32F2N4O and a molecular weight of 454.57 g/mol. Its IUPAC name is (2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol
PubChem CID59599078
Molecular FormulaC26H32F2N4O
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name(2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol
SMILESCCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)Nc1cnn(C)c1)CCC2
InChIInChI=1S/C26H32F2N4O/c1-3-17-7-8-19-5-4-6-24(23(19)11-17)29-15-26(33)25(31-22-14-30-32(2)16-22)12-18-9-20(27)13-21(28)10-18/h7-11,13-14,16,24-26,29,31,33H,3-6,12,15H2,1-2H3/t24-,25-,26+/m0/s1
InChIKeyCUDHSLWAVDPOBM-KKUQBAQOSA-N
XLogP4.31
TPSA62.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol with MolForge

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Related Compounds

1-(Dimethylamino)-3-[4-[(2,4,6-trimethylphenyl)methylamino]pyrazol-1-yl]propan-2-ol
CID 75397635
[(1S)-1-[(1-propan-2-ylpyrazol-4-yl)methylamino]-3,4-dihydro-2H-naphthalen-1-yl]methanol
CID 125141383
N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1-propylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
CID 11555511
N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
CID 11684726
N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-(1-propylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
CID 11713427
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(4-methylpyrazol-1-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide
CID 58591252
3-[(1-Benzylpyrazol-4-yl)amino]-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 59598985
(2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(pyridin-3-ylamino)butan-2-ol
CID 59599009
(2R,3S)-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol
CID 59599039
4-(3,5-Difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol
CID 59599096
4-(3,5-Difluorophenyl)-1-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol
CID 59599172
(2R,3S)-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol
CID 59599202

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol?
The IUPAC name of (2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol (CID 59599078) is (2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol.
What is the SMILES notation for (2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol?
The canonical SMILES for (2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol is CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)Nc1cnn(C)c1)CCC2.
What is the InChIKey of (2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol?
The InChIKey is CUDHSLWAVDPOBM-KKUQBAQOSA-N. The full InChI is InChI=1S/C26H32F2N4O/c1-3-17-7-8-19-5-4-6-24(23(19)11-17)29-15-26(33)25(31-22-14-30-32(2)16-22)12-18-9-20(27)13-21(28)10-18/h7-11,13-14,16,24-26,29,31,33H,3-6,12,15H2,1-2H3/t24-,25-,26+/m0/s1.
What are the key properties of (2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol?
(2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol has a molecular weight of 454.57 g/mol, XLogP of 4.31, 9 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-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol is sourced from PubChem (CID 59599078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).