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

C39H46FN5O4 — CID 71611928

IUPACN,N-dibutyl-1-[4-[4-(ethylcarbamoyl)-3-fluorophenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(C(=O)NCC)c(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H46FN5O4/c1-5-8-18-43(19-9-6-2)39(49)35-20-26(4)45(42-35)36-17-15-28(29-14-16-32(34(40)23-29)37(47)41-7-3)22-33(36)38(48)44-24-30-13-11-10-12-27(30)21-31(44)25-46/h10-17,20,22-23,31,46H,5-9,18-19,21,24-25H2,1-4H3,(H,41,47)/t31-/m0/s1
InChIKeyNAFSQOZUBODESQ-HKBQPEDESA-N
MW667.83 g/mol
LogP6.34
Rot. Bonds13

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

N,N-dibutyl-1-[4-[4-(ethylcarbamoyl)-3-fluorophenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71611928) has the molecular formula C39H46FN5O4 and a molecular weight of 667.83 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[4-(ethylcarbamoyl)-3-fluorophenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-[4-(ethylcarbamoyl)-3-fluorophenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71611928
Molecular FormulaC39H46FN5O4
Molecular Weight667.83 g/mol
Exact Mass667.35
IUPAC NameN,N-dibutyl-1-[4-[4-(ethylcarbamoyl)-3-fluorophenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(C(=O)NCC)c(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H46FN5O4/c1-5-8-18-43(19-9-6-2)39(49)35-20-26(4)45(42-35)36-17-15-28(29-14-16-32(34(40)23-29)37(47)41-7-3)22-33(36)38(48)44-24-30-13-11-10-12-27(30)21-31(44)25-46/h10-17,20,22-23,31,46H,5-9,18-19,21,24-25H2,1-4H3,(H,41,47)/t31-/m0/s1
InChIKeyNAFSQOZUBODESQ-HKBQPEDESA-N
XLogP6.34
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.83
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N,N-dibutyl-1-[4-[4-(ethylcarbamoyl)-3-fluorophenyl]-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-[4-(ethylcarbamoyl)-3-fluorophenyl]-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-[4-(ethylcarbamoyl)-3-fluorophenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 71611928) is N,N-dibutyl-1-[4-[4-(ethylcarbamoyl)-3-fluorophenyl]-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-[4-(ethylcarbamoyl)-3-fluorophenyl]-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-[4-(ethylcarbamoyl)-3-fluorophenyl]-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(-c3ccc(C(=O)NCC)c(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-[4-(ethylcarbamoyl)-3-fluorophenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is NAFSQOZUBODESQ-HKBQPEDESA-N. The full InChI is InChI=1S/C39H46FN5O4/c1-5-8-18-43(19-9-6-2)39(49)35-20-26(4)45(42-35)36-17-15-28(29-14-16-32(34(40)23-29)37(47)41-7-3)22-33(36)38(48)44-24-30-13-11-10-12-27(30)21-31(44)25-46/h10-17,20,22-23,31,46H,5-9,18-19,21,24-25H2,1-4H3,(H,41,47)/t31-/m0/s1.
What are the key properties of N,N-dibutyl-1-[4-[4-(ethylcarbamoyl)-3-fluorophenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-[4-(ethylcarbamoyl)-3-fluorophenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 667.83 g/mol, XLogP of 6.34, 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-[4-(ethylcarbamoyl)-3-fluorophenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71611928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).