5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-sulfanylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

C26H25F3N4O2S — CID 134549216

IUPAC5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-sulfanylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCOc1ncnc(C(F)(F)F)c1-c1ccc2c(c1)C1(CCCC1)CN2C(=O)NCc1ccc(S)cc1
InChIInChI=1S/C26H25F3N4O2S/c1-35-23-21(22(26(27,28)29)31-15-32-23)17-6-9-20-19(12-17)25(10-2-3-11-25)14-33(20)24(34)30-13-16-4-7-18(36)8-5-16/h4-9,12,15,36H,2-3,10-11,13-14H2,1H3,(H,30,34)
InChIKeyXPNFIRNMRDPTAT-UHFFFAOYSA-N
MW514.57 g/mol
LogP6.00
Rot. Bonds4

About 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-sulfanylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-sulfanylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (PubChem CID 134549216) has the molecular formula C26H25F3N4O2S and a molecular weight of 514.57 g/mol. Its IUPAC name is 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-sulfanylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

Compound Name5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-sulfanylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
PubChem CID134549216
Molecular FormulaC26H25F3N4O2S
Molecular Weight514.57 g/mol
Exact Mass514.17
IUPAC Name5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-sulfanylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCOc1ncnc(C(F)(F)F)c1-c1ccc2c(c1)C1(CCCC1)CN2C(=O)NCc1ccc(S)cc1
InChIInChI=1S/C26H25F3N4O2S/c1-35-23-21(22(26(27,28)29)31-15-32-23)17-6-9-20-19(12-17)25(10-2-3-11-25)14-33(20)24(34)30-13-16-4-7-18(36)8-5-16/h4-9,12,15,36H,2-3,10-11,13-14H2,1H3,(H,30,34)
InChIKeyXPNFIRNMRDPTAT-UHFFFAOYSA-N
XLogP6.00
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(4-ethylsulfonylphenyl)methyl]-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
CID 90646844
5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
CID 90646845
5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
CID 122545393
5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-1-methylspiro[2H-indole-3,1'-cyclopentane]
CID 134549154
5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
CID 134549215
N-[(4-ethylsulfanylphenyl)methyl]-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxamide
CID 144785740
3-cyclobutyl-5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-3-methyl-2H-indole-1-carboxamide
CID 117951367
(3S)-3-cyclopropyl-5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-3-methyl-2H-indole-1-carboxamide
CID 117951401
5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-1-carboxamide
CID 117951402
(3R)-3-cyclopropyl-5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfinylphenyl)methyl]-3-methyl-2H-indole-1-carboxamide
CID 117951403
5-[4-cyclopropyl-2-(dimethylamino)-6-methoxypyrimidin-5-yl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
CID 117951411
5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
CID 122545389

Frequently Asked Questions

What is the IUPAC name of 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-sulfanylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The IUPAC name of 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-sulfanylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (CID 134549216) is 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-sulfanylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.
What is the SMILES notation for 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-sulfanylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The canonical SMILES for 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-sulfanylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is COc1ncnc(C(F)(F)F)c1-c1ccc2c(c1)C1(CCCC1)CN2C(=O)NCc1ccc(S)cc1.
What is the InChIKey of 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-sulfanylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The InChIKey is XPNFIRNMRDPTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O2S/c1-35-23-21(22(26(27,28)29)31-15-32-23)17-6-9-20-19(12-17)25(10-2-3-11-25)14-33(20)24(34)30-13-16-4-7-18(36)8-5-16/h4-9,12,15,36H,2-3,10-11,13-14H2,1H3,(H,30,34).
What are the key properties of 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-sulfanylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-sulfanylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 514.57 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-sulfanylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 134549216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).