N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1'-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide

C35H35ClFN5O4S — CID 144865025

IUPACN-[(2-chlorophenyl)methyl]-2-cyclopropyl-1'-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
SMILESCc1cc(C(=O)N2CCC3(CC2)c2cc(C(=O)NCc4ccccc4Cl)ccc2N(S(=O)(=O)c2ccc(F)cc2)C3C2CC2)nn1C
InChIInChI=1S/C35H35ClFN5O4S/c1-22-19-30(39-40(22)2)34(44)41-17-15-35(16-18-41)28-20-24(33(43)38-21-25-5-3-4-6-29(25)36)9-14-31(28)42(32(35)23-7-8-23)47(45,46)27-12-10-26(37)11-13-27/h3-6,9-14,19-20,23,32H,7-8,15-18,21H2,1-2H3,(H,38,43)
InChIKeyJLTQILNQLFVUTA-UHFFFAOYSA-N
MW676.21 g/mol
LogP5.61
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1'-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide

N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1'-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (PubChem CID 144865025) has the molecular formula C35H35ClFN5O4S and a molecular weight of 676.21 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1'-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-cyclopropyl-1'-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
PubChem CID144865025
Molecular FormulaC35H35ClFN5O4S
Molecular Weight676.21 g/mol
Exact Mass675.21
IUPAC NameN-[(2-chlorophenyl)methyl]-2-cyclopropyl-1'-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
SMILESCc1cc(C(=O)N2CCC3(CC2)c2cc(C(=O)NCc4ccccc4Cl)ccc2N(S(=O)(=O)c2ccc(F)cc2)C3C2CC2)nn1C
InChIInChI=1S/C35H35ClFN5O4S/c1-22-19-30(39-40(22)2)34(44)41-17-15-35(16-18-41)28-20-24(33(43)38-21-25-5-3-4-6-29(25)36)9-14-31(28)42(32(35)23-7-8-23)47(45,46)27-12-10-26(37)11-13-27/h3-6,9-14,19-20,23,32H,7-8,15-18,21H2,1-2H3,(H,38,43)
InChIKeyJLTQILNQLFVUTA-UHFFFAOYSA-N
XLogP5.61
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.21
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dibutyl-4-chloro-1-[4-(2,3-dihydro-1H-indol-5-ylsulfonylcarbamoyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 70690004
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-N-cyclopropylsulfonylindazole-3,6-dicarboxamide
CID 118322352
5-[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide
CID 126616900
4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluoro-N-methylbenzamide
CID 126617184
4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chloro-N-methylbenzamide
CID 126616835
5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chloro-N-methylbenzamide
CID 126617161
3-[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide
CID 25017584
3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(6-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide
CID 25019099
3-[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]benzamide
CID 59785919
N,N-dibutyl-4-chloro-1-[4-[(3,4-difluorophenyl)methyl-(2,3-dihydro-1H-indol-5-ylsulfonyl)carbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 90123577
1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-N-cyclopropylsulfonylindazole-3,6-dicarboxamide
CID 123309124
4-[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide
CID 126617116

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1'-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1'-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (CID 144865025) is N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1'-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1'-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1'-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is Cc1cc(C(=O)N2CCC3(CC2)c2cc(C(=O)NCc4ccccc4Cl)ccc2N(S(=O)(=O)c2ccc(F)cc2)C3C2CC2)nn1C.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1'-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The InChIKey is JLTQILNQLFVUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClFN5O4S/c1-22-19-30(39-40(22)2)34(44)41-17-15-35(16-18-41)28-20-24(33(43)38-21-25-5-3-4-6-29(25)36)9-14-31(28)42(32(35)23-7-8-23)47(45,46)27-12-10-26(37)11-13-27/h3-6,9-14,19-20,23,32H,7-8,15-18,21H2,1-2H3,(H,38,43).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1'-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1'-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide has a molecular weight of 676.21 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1'-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 144865025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).