N,N-dibutyl-1-[4-(3-fluoro-5-propan-2-yloxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

C39H47FN4O4 — CID 71611927

IUPACN,N-dibutyl-1-[4-(3-fluoro-5-propan-2-yloxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cc(F)cc(OC(C)C)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H47FN4O4/c1-6-8-16-42(17-9-7-2)39(47)36-18-27(5)44(41-36)37-15-14-29(31-19-32(40)23-34(21-31)48-26(3)4)22-35(37)38(46)43-24-30-13-11-10-12-28(30)20-33(43)25-45/h10-15,18-19,21-23,26,33,45H,6-9,16-17,20,24-25H2,1-5H3/t33-/m0/s1
InChIKeyXZOMPZRYSGLARM-XIFFEERXSA-N
MW654.83 g/mol
LogP7.38
Rot. Bonds13

About N,N-dibutyl-1-[4-(3-fluoro-5-propan-2-yloxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-(3-fluoro-5-propan-2-yloxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71611927) has the molecular formula C39H47FN4O4 and a molecular weight of 654.83 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-(3-fluoro-5-propan-2-yloxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-(3-fluoro-5-propan-2-yloxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71611927
Molecular FormulaC39H47FN4O4
Molecular Weight654.83 g/mol
Exact Mass654.36
IUPAC NameN,N-dibutyl-1-[4-(3-fluoro-5-propan-2-yloxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cc(F)cc(OC(C)C)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H47FN4O4/c1-6-8-16-42(17-9-7-2)39(47)36-18-27(5)44(41-36)37-15-14-29(31-19-32(40)23-34(21-31)48-26(3)4)22-35(37)38(46)43-24-30-13-11-10-12-28(30)20-33(43)25-45/h10-15,18-19,21-23,26,33,45H,6-9,16-17,20,24-25H2,1-5H3/t33-/m0/s1
InChIKeyXZOMPZRYSGLARM-XIFFEERXSA-N
XLogP7.38
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.83
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,N-dibutyl-1-[4-(3-fluoro-5-propan-2-yloxyphenyl)-2-[(3S)-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-(3-fluoro-5-propan-2-yloxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[4-(3-fluoro-5-propan-2-yloxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 71611927) is N,N-dibutyl-1-[4-(3-fluoro-5-propan-2-yloxyphenyl)-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-1-[4-(3-fluoro-5-propan-2-yloxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[4-(3-fluoro-5-propan-2-yloxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cc(F)cc(OC(C)C)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-(3-fluoro-5-propan-2-yloxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is XZOMPZRYSGLARM-XIFFEERXSA-N. The full InChI is InChI=1S/C39H47FN4O4/c1-6-8-16-42(17-9-7-2)39(47)36-18-27(5)44(41-36)37-15-14-29(31-19-32(40)23-34(21-31)48-26(3)4)22-35(37)38(46)43-24-30-13-11-10-12-28(30)20-33(43)25-45/h10-15,18-19,21-23,26,33,45H,6-9,16-17,20,24-25H2,1-5H3/t33-/m0/s1.
What are the key properties of N,N-dibutyl-1-[4-(3-fluoro-5-propan-2-yloxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-(3-fluoro-5-propan-2-yloxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 654.83 g/mol, XLogP of 7.38, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-(3-fluoro-5-propan-2-yloxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71611927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).