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N,N-dibutyl-1-[4-[[2-(3-fluorophenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

C38H44FN5O4 — CID 123570705

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN,N-dibutyl-1-[4-[[2-(3-fluorophenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3cccc(F)c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C38H44FN5O4/c1-4-6-17-42(18-7-5-2)38(48)34-19-26(3)44(41-34)35-16-15-31(40-36(46)21-27-11-10-14-30(39)20-27)23-33(35)37(47)43-24-29-13-9-8-12-28(29)22-32(43)25-45/h8-16,19-20,23,32,45H,4-7,17-18,21-22,24-25H2,1-3H3,(H,40,46)
InChIKeyDXRNMKGSHHBSHB-UHFFFAOYSA-N
MW653.80 g/mol
LogP6.10
Rot. Bonds13

About N,N-dibutyl-1-[4-[[2-(3-fluorophenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-[[2-(3-fluorophenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 123570705) has the molecular formula C38H44FN5O4 and a molecular weight of 653.80 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[2-(3-fluorophenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-[[2-(3-fluorophenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID123570705
Molecular FormulaC38H44FN5O4
Molecular Weight653.80 g/mol
Exact Mass653.34
IUPAC NameN,N-dibutyl-1-[4-[[2-(3-fluorophenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3cccc(F)c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C38H44FN5O4/c1-4-6-17-42(18-7-5-2)38(48)34-19-26(3)44(41-34)35-16-15-31(40-36(46)21-27-11-10-14-30(39)20-27)23-33(35)37(47)43-24-29-13-9-8-12-28(29)22-32(43)25-45/h8-16,19-20,23,32,45H,4-7,17-18,21-22,24-25H2,1-3H3,(H,40,46)
InChIKeyDXRNMKGSHHBSHB-UHFFFAOYSA-N
XLogP6.10
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.80
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N,N-dibutyl-1-[4-[[2-(3-fluorophenyl)acetyl]amino]-2-[3-(hydroxymethyl)-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-1-[4-[[2-(3-fluorophenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[4-[[2-(3-fluorophenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 123570705) is N,N-dibutyl-1-[4-[[2-(3-fluorophenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[4-[[2-(3-fluorophenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[4-[[2-(3-fluorophenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3cccc(F)c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-[[2-(3-fluorophenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is DXRNMKGSHHBSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44FN5O4/c1-4-6-17-42(18-7-5-2)38(48)34-19-26(3)44(41-34)35-16-15-31(40-36(46)21-27-11-10-14-30(39)20-27)23-33(35)37(47)43-24-29-13-9-8-12-28(29)22-32(43)25-45/h8-16,19-20,23,32,45H,4-7,17-18,21-22,24-25H2,1-3H3,(H,40,46).
What are the key properties of N,N-dibutyl-1-[4-[[2-(3-fluorophenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-[[2-(3-fluorophenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 653.80 g/mol, XLogP of 6.10, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-[[2-(3-fluorophenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123570705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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