N,N-dibutyl-4-chloro-1-[4-[(3,7-dibromo-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

C41H45Br2ClN6O6S — CID 90123478

IUPACN,N-dibutyl-4-chloro-1-[4-[(3,7-dibromo-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)N(CC)S(=O)(=O)c3cc(Br)c4[nH]cc(Br)c4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl
InChIInChI=1S/C41H45Br2ClN6O6S/c1-5-8-16-47(17-9-6-2)41(54)38-36(44)25(4)50(46-38)35-15-14-27(19-32(35)40(53)48-23-28-13-11-10-12-26(28)18-29(48)24-51)39(52)49(7-3)57(55,56)30-20-31-34(43)22-45-37(31)33(42)21-30/h10-15,19-22,29,45,51H,5-9,16-18,23-24H2,1-4H3/t29-/m0/s1
InChIKeyPAMMVFRSCIVSTQ-LJAQVGFWSA-N
MW945.17 g/mol
LogP8.29
Rot. Bonds14

About N,N-dibutyl-4-chloro-1-[4-[(3,7-dibromo-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-4-chloro-1-[4-[(3,7-dibromo-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 90123478) has the molecular formula C41H45Br2ClN6O6S and a molecular weight of 945.17 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-1-[4-[(3,7-dibromo-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-4-chloro-1-[4-[(3,7-dibromo-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID90123478
Molecular FormulaC41H45Br2ClN6O6S
Molecular Weight945.17 g/mol
Exact Mass942.12
IUPAC NameN,N-dibutyl-4-chloro-1-[4-[(3,7-dibromo-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)N(CC)S(=O)(=O)c3cc(Br)c4[nH]cc(Br)c4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl
InChIInChI=1S/C41H45Br2ClN6O6S/c1-5-8-16-47(17-9-6-2)41(54)38-36(44)25(4)50(46-38)35-15-14-27(19-32(35)40(53)48-23-28-13-11-10-12-26(28)18-29(48)24-51)39(52)49(7-3)57(55,56)30-20-31-34(43)22-45-37(31)33(42)21-30/h10-15,19-22,29,45,51H,5-9,16-18,23-24H2,1-4H3/t29-/m0/s1
InChIKeyPAMMVFRSCIVSTQ-LJAQVGFWSA-N
XLogP8.29
TPSA148.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.17
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N,N-dibutyl-4-chloro-1-[4-[(3,7-dibromo-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-chloro-1-[4-[(3,7-dibromo-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-4-chloro-1-[4-[(3,7-dibromo-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 90123478) is N,N-dibutyl-4-chloro-1-[4-[(3,7-dibromo-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-[(3S)-3-(hydroxymethyl)-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-[(3,7-dibromo-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-4-chloro-1-[4-[(3,7-dibromo-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)N(CC)S(=O)(=O)c3cc(Br)c4[nH]cc(Br)c4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl.
What is the InChIKey of N,N-dibutyl-4-chloro-1-[4-[(3,7-dibromo-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is PAMMVFRSCIVSTQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C41H45Br2ClN6O6S/c1-5-8-16-47(17-9-6-2)41(54)38-36(44)25(4)50(46-38)35-15-14-27(19-32(35)40(53)48-23-28-13-11-10-12-26(28)18-29(48)24-51)39(52)49(7-3)57(55,56)30-20-31-34(43)22-45-37(31)33(42)21-30/h10-15,19-22,29,45,51H,5-9,16-18,23-24H2,1-4H3/t29-/m0/s1.
What are the key properties of N,N-dibutyl-4-chloro-1-[4-[(3,7-dibromo-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-4-chloro-1-[4-[(3,7-dibromo-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 945.17 g/mol, XLogP of 8.29, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-chloro-1-[4-[(3,7-dibromo-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 90123478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).