(5S)-N-[(2S,3R)-3-(oxan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide

C42H49F6N7O6S — CID 170758859

IUPAC(5S)-N-[(2S,3R)-3-(oxan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESC[C@@H](OCC1CCOCC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2)C(=O)N1CCC(c2nccs2)CC1
InChIInChI=1S/C42H49F6N7O6S/c1-26(61-22-28-8-15-60-16-9-28)33(37(58)52-13-6-29(7-14-52)35-49-12-17-62-35)51-34(56)32-21-53(23-39(32)24-54(25-39)38(59)40(10-11-40)42(46,47)48)36(57)30-18-50-55(20-30)19-27-2-4-31(5-3-27)41(43,44)45/h2-5,12,17-18,20,26,28-29,32-33H,6-11,13-16,19,21-25H2,1H3,(H,51,56)/t26-,32+,33+/m1/s1
InChIKeyGNLMFRLXGAZTHK-DJDPXSJISA-N
MW893.95 g/mol
LogP5.37
Rot. Bonds12

About (5S)-N-[(2S,3R)-3-(oxan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide

(5S)-N-[(2S,3R)-3-(oxan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 170758859) has the molecular formula C42H49F6N7O6S and a molecular weight of 893.95 g/mol. Its IUPAC name is (5S)-N-[(2S,3R)-3-(oxan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(2S,3R)-3-(oxan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
PubChem CID170758859
Molecular FormulaC42H49F6N7O6S
Molecular Weight893.95 g/mol
Exact Mass893.34
IUPAC Name(5S)-N-[(2S,3R)-3-(oxan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESC[C@@H](OCC1CCOCC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2)C(=O)N1CCC(c2nccs2)CC1
InChIInChI=1S/C42H49F6N7O6S/c1-26(61-22-28-8-15-60-16-9-28)33(37(58)52-13-6-29(7-14-52)35-49-12-17-62-35)51-34(56)32-21-53(23-39(32)24-54(25-39)38(59)40(10-11-40)42(46,47)48)36(57)30-18-50-55(20-30)19-27-2-4-31(5-3-27)41(43,44)45/h2-5,12,17-18,20,26,28-29,32-33H,6-11,13-16,19,21-25H2,1H3,(H,51,56)/t26-,32+,33+/m1/s1
InChIKeyGNLMFRLXGAZTHK-DJDPXSJISA-N
XLogP5.37
TPSA139.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.95
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (5S)-N-[(2S,3R)-3-(oxan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(2S,3R)-3-(oxan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?
The IUPAC name of (5S)-N-[(2S,3R)-3-(oxan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 170758859) is (5S)-N-[(2S,3R)-3-(oxan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide.
What is the SMILES notation for (5S)-N-[(2S,3R)-3-(oxan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?
The canonical SMILES for (5S)-N-[(2S,3R)-3-(oxan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide is C[C@@H](OCC1CCOCC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2)C(=O)N1CCC(c2nccs2)CC1.
What is the InChIKey of (5S)-N-[(2S,3R)-3-(oxan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?
The InChIKey is GNLMFRLXGAZTHK-DJDPXSJISA-N. The full InChI is InChI=1S/C42H49F6N7O6S/c1-26(61-22-28-8-15-60-16-9-28)33(37(58)52-13-6-29(7-14-52)35-49-12-17-62-35)51-34(56)32-21-53(23-39(32)24-54(25-39)38(59)40(10-11-40)42(46,47)48)36(57)30-18-50-55(20-30)19-27-2-4-31(5-3-27)41(43,44)45/h2-5,12,17-18,20,26,28-29,32-33H,6-11,13-16,19,21-25H2,1H3,(H,51,56)/t26-,32+,33+/m1/s1.
What are the key properties of (5S)-N-[(2S,3R)-3-(oxan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?
(5S)-N-[(2S,3R)-3-(oxan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 893.95 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(2S,3R)-3-(oxan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 170758859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).