4-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)thiane-4-carboxamide

C39H45FN4O3S — CID 17037701

IUPAC4-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)thiane-4-carboxamide
SMILESCc1[nH]c2ccccc2c1[C@H]1[C@@H](CC(=O)N(Cc2ccccc2F)C2(C(=O)Nc3ccc(N4CCOCC4)cc3)CCSCC2)C1(C)C
InChIInChI=1S/C39H45FN4O3S/c1-26-35(30-9-5-7-11-33(30)41-26)36-31(38(36,2)3)24-34(45)44(25-27-8-4-6-10-32(27)40)39(16-22-48-23-17-39)37(46)42-28-12-14-29(15-13-28)43-18-20-47-21-19-43/h4-15,31,36,41H,16-25H2,1-3H3,(H,42,46)/t31-,36-/m1/s1
InChIKeyORJCWKYKVNPMJA-RRTCDKLQSA-N
MW668.88 g/mol
LogP7.52
Rot. Bonds9

About 4-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)thiane-4-carboxamide

4-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)thiane-4-carboxamide (PubChem CID 17037701) has the molecular formula C39H45FN4O3S and a molecular weight of 668.88 g/mol. Its IUPAC name is 4-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)thiane-4-carboxamide.

Molecular Properties

Compound Name4-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)thiane-4-carboxamide
PubChem CID17037701
Molecular FormulaC39H45FN4O3S
Molecular Weight668.88 g/mol
Exact Mass668.32
IUPAC Name4-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)thiane-4-carboxamide
SMILESCc1[nH]c2ccccc2c1[C@H]1[C@@H](CC(=O)N(Cc2ccccc2F)C2(C(=O)Nc3ccc(N4CCOCC4)cc3)CCSCC2)C1(C)C
InChIInChI=1S/C39H45FN4O3S/c1-26-35(30-9-5-7-11-33(30)41-26)36-31(38(36,2)3)24-34(45)44(25-27-8-4-6-10-32(27)40)39(16-22-48-23-17-39)37(46)42-28-12-14-29(15-13-28)43-18-20-47-21-19-43/h4-15,31,36,41H,16-25H2,1-3H3,(H,42,46)/t31-,36-/m1/s1
InChIKeyORJCWKYKVNPMJA-RRTCDKLQSA-N
XLogP7.52
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.88
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-[benzyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclopentane-1-carboxamide
CID 98203285
1-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide
CID 17037649
4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide
CID 98203133
1-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide
CID 17037661
1-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclopentane-1-carboxamide
CID 98203268
4-[[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-1-methyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 5062875
N-[4-(dimethylamino)phenyl]-4-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]thiane-4-carboxamide
CID 99690131
N-(1-adamantyl)-1-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide
CID 124553082
N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclohexane-1-carboxamide
CID 98203243
N-(2,4-dimethoxyphenyl)-1-[[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclohexane-1-carboxamide
CID 3554141
4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide
CID 99690556
4-[benzyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)-1-methylpiperidine-4-carboxamide
CID 98203222

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)thiane-4-carboxamide?
The IUPAC name of 4-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)thiane-4-carboxamide (CID 17037701) is 4-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)thiane-4-carboxamide.
What is the SMILES notation for 4-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)thiane-4-carboxamide?
The canonical SMILES for 4-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)thiane-4-carboxamide is Cc1[nH]c2ccccc2c1[C@H]1[C@@H](CC(=O)N(Cc2ccccc2F)C2(C(=O)Nc3ccc(N4CCOCC4)cc3)CCSCC2)C1(C)C.
What is the InChIKey of 4-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)thiane-4-carboxamide?
The InChIKey is ORJCWKYKVNPMJA-RRTCDKLQSA-N. The full InChI is InChI=1S/C39H45FN4O3S/c1-26-35(30-9-5-7-11-33(30)41-26)36-31(38(36,2)3)24-34(45)44(25-27-8-4-6-10-32(27)40)39(16-22-48-23-17-39)37(46)42-28-12-14-29(15-13-28)43-18-20-47-21-19-43/h4-15,31,36,41H,16-25H2,1-3H3,(H,42,46)/t31-,36-/m1/s1.
What are the key properties of 4-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)thiane-4-carboxamide?
4-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)thiane-4-carboxamide has a molecular weight of 668.88 g/mol, XLogP of 7.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)thiane-4-carboxamide is sourced from PubChem (CID 17037701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).