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

C38H44FN5O4 — CID 71612059

IUPACN,N-dibutyl-1-[4-[3-fluoro-5-(methylcarbamoyl)phenyl]-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(C(=O)NC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C38H44FN5O4/c1-5-7-15-42(16-8-6-2)38(48)34-17-25(3)44(41-34)35-14-13-27(29-18-30(36(46)40-4)20-31(39)19-29)22-33(35)37(47)43-23-28-12-10-9-11-26(28)21-32(43)24-45/h9-14,17-20,22,32,45H,5-8,15-16,21,23-24H2,1-4H3,(H,40,46)/t32-/m0/s1
InChIKeyYJCQAOACBNMIFQ-YTTGMZPUSA-N
MW653.80 g/mol
LogP5.95
Rot. Bonds12

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

N,N-dibutyl-1-[4-[3-fluoro-5-(methylcarbamoyl)phenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71612059) has the molecular formula C38H44FN5O4 and a molecular weight of 653.80 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[3-fluoro-5-(methylcarbamoyl)phenyl]-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-(methylcarbamoyl)phenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71612059
Molecular FormulaC38H44FN5O4
Molecular Weight653.80 g/mol
Exact Mass653.34
IUPAC NameN,N-dibutyl-1-[4-[3-fluoro-5-(methylcarbamoyl)phenyl]-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(C(=O)NC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C38H44FN5O4/c1-5-7-15-42(16-8-6-2)38(48)34-17-25(3)44(41-34)35-14-13-27(29-18-30(36(46)40-4)20-31(39)19-29)22-33(35)37(47)43-23-28-12-10-9-11-26(28)21-32(43)24-45/h9-14,17-20,22,32,45H,5-8,15-16,21,23-24H2,1-4H3,(H,40,46)/t32-/m0/s1
InChIKeyYJCQAOACBNMIFQ-YTTGMZPUSA-N
XLogP5.95
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.80
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N,N-dibutyl-1-[4-[3-fluoro-5-(methylcarbamoyl)phenyl]-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-(methylcarbamoyl)phenyl]-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-(methylcarbamoyl)phenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 71612059) is N,N-dibutyl-1-[4-[3-fluoro-5-(methylcarbamoyl)phenyl]-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-(methylcarbamoyl)phenyl]-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-(methylcarbamoyl)phenyl]-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(C(=O)NC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-[3-fluoro-5-(methylcarbamoyl)phenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is YJCQAOACBNMIFQ-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H44FN5O4/c1-5-7-15-42(16-8-6-2)38(48)34-17-25(3)44(41-34)35-14-13-27(29-18-30(36(46)40-4)20-31(39)19-29)22-33(35)37(47)43-23-28-12-10-9-11-26(28)21-32(43)24-45/h9-14,17-20,22,32,45H,5-8,15-16,21,23-24H2,1-4H3,(H,40,46)/t32-/m0/s1.
What are the key properties of N,N-dibutyl-1-[4-[3-fluoro-5-(methylcarbamoyl)phenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-[3-fluoro-5-(methylcarbamoyl)phenyl]-2-[(3S)-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 5.95, 12 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-[3-fluoro-5-(methylcarbamoyl)phenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71612059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).