N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide

C24H14Cl2F2N6O — CID 134178041

IUPACN-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide
SMILESN#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)NCc1ccc2[nH]cc(Cl)c2c1F
InChIInChI=1S/C24H14Cl2F2N6O/c25-15-5-14-3-12(4-18(27)23(14)31-8-15)10-34-11-16(20(6-29)33-34)24(35)32-7-13-1-2-19-21(22(13)28)17(26)9-30-19/h1-5,8-9,11,30H,7,10H2,(H,32,35)
InChIKeyOMIWTSNONUWZIQ-UHFFFAOYSA-N
MW511.32 g/mol
LogP5.35
Rot. Bonds5

About N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide

N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide (PubChem CID 134178041) has the molecular formula C24H14Cl2F2N6O and a molecular weight of 511.32 g/mol. Its IUPAC name is N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide
PubChem CID134178041
Molecular FormulaC24H14Cl2F2N6O
Molecular Weight511.32 g/mol
Exact Mass510.06
IUPAC NameN-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide
SMILESN#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)NCc1ccc2[nH]cc(Cl)c2c1F
InChIInChI=1S/C24H14Cl2F2N6O/c25-15-5-14-3-12(4-18(27)23(14)31-8-15)10-34-11-16(20(6-29)33-34)24(35)32-7-13-1-2-19-21(22(13)28)17(26)9-30-19/h1-5,8-9,11,30H,7,10H2,(H,32,35)
InChIKeyOMIWTSNONUWZIQ-UHFFFAOYSA-N
XLogP5.35
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.32
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-(1-(2-chlorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-5-carbonyl)-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 25114098
(1-(2-chlorophenyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)(1H-indol-3-yl)methanone
CID 44426951
1-(4-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propylpyrazole-4-carboxamide
CID 44534463
N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-methyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxamide
CID 44534594
2-(7-fluoro-2-(1-methyl-1H-pyrazol-4-yl)quinolin-8-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4(5H)-one
CID 89783356
US10023557, Example 130
CID 118213085
US10266515, Example 137
CID 118213256
US10023557, Example 66
CID 118665192
US10023557, Example 49
CID 118665225
US10023557, Example 81
CID 118665251
US10023557, Example 72
CID 118665256
US10023557, Example 90
CID 118665313

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide (CID 134178041) is N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide is N#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)NCc1ccc2[nH]cc(Cl)c2c1F.
What is the InChIKey of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide?
The InChIKey is OMIWTSNONUWZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl2F2N6O/c25-15-5-14-3-12(4-18(27)23(14)31-8-15)10-34-11-16(20(6-29)33-34)24(35)32-7-13-1-2-19-21(22(13)28)17(26)9-30-19/h1-5,8-9,11,30H,7,10H2,(H,32,35).
What are the key properties of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide?
N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide has a molecular weight of 511.32 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide is sourced from PubChem (CID 134178041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).