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

C45H47ClF2N6O5S — CID 90123577

IUPACN,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
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)N(Cc3ccc(F)c(F)c3)S(=O)(=O)c3ccc4c(c3)CCN4)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIInChI=1S/C45H47ClF2N6O5S/c1-4-6-21-51(22-7-5-2)45(57)42-41(46)29(3)54(50-42)40-17-13-33(26-36(40)44(56)52-23-19-31-10-8-9-11-34(31)28-52)43(55)53(27-30-12-15-37(47)38(48)24-30)60(58,59)35-14-16-39-32(25-35)18-20-49-39/h8-17,24-26,49H,4-7,18-23,27-28H2,1-3H3
InChIKeyBDFRNVYYGUXESI-UHFFFAOYSA-N
MW857.42 g/mol
LogP8.35
Rot. Bonds14

About 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

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 (PubChem CID 90123577) has the molecular formula C45H47ClF2N6O5S and a molecular weight of 857.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID90123577
Molecular FormulaC45H47ClF2N6O5S
Molecular Weight857.42 g/mol
Exact Mass856.30
IUPAC NameN,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
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)N(Cc3ccc(F)c(F)c3)S(=O)(=O)c3ccc4c(c3)CCN4)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIInChI=1S/C45H47ClF2N6O5S/c1-4-6-21-51(22-7-5-2)45(57)42-41(46)29(3)54(50-42)40-17-13-33(26-36(40)44(56)52-23-19-31-10-8-9-11-34(31)28-52)43(55)53(27-30-12-15-37(47)38(48)24-30)60(58,59)35-14-16-39-32(25-35)18-20-49-39/h8-17,24-26,49H,4-7,18-23,27-28H2,1-3H3
InChIKeyBDFRNVYYGUXESI-UHFFFAOYSA-N
XLogP8.35
TPSA124.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.42
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)N(Cc3ccc(F)c(F)c3)S(=O)(=O)c3ccc4c(c3)CCN4)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl.
What is the InChIKey of 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?
The InChIKey is BDFRNVYYGUXESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47ClF2N6O5S/c1-4-6-21-51(22-7-5-2)45(57)42-41(46)29(3)54(50-42)40-17-13-33(26-36(40)44(56)52-23-19-31-10-8-9-11-34(31)28-52)43(55)53(27-30-12-15-37(47)38(48)24-30)60(58,59)35-14-16-39-32(25-35)18-20-49-39/h8-17,24-26,49H,4-7,18-23,27-28H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 857.42 g/mol, XLogP of 8.35, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90123577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).