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

C41H48FN5O4 — CID 71611080

IUPACN,N-dibutyl-1-[4-[3-fluoro-4-(pyrrolidine-1-carbonyl)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(-c3ccc(C(=O)N4CCCC4)c(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C41H48FN5O4/c1-4-6-18-45(19-7-5-2)41(51)37-22-28(3)47(43-37)38-17-15-30(31-14-16-34(36(42)25-31)39(49)44-20-10-11-21-44)24-35(38)40(50)46-26-32-13-9-8-12-29(32)23-33(46)27-48/h8-9,12-17,22,24-25,33,48H,4-7,10-11,18-21,23,26-27H2,1-3H3/t33-/m0/s1
InChIKeyQKUXEUVNUWYUMW-XIFFEERXSA-N
MW693.86 g/mol
LogP6.82
Rot. Bonds12

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

N,N-dibutyl-1-[4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71611080) has the molecular formula C41H48FN5O4 and a molecular weight of 693.86 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[3-fluoro-4-(pyrrolidine-1-carbonyl)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-4-(pyrrolidine-1-carbonyl)phenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71611080
Molecular FormulaC41H48FN5O4
Molecular Weight693.86 g/mol
Exact Mass693.37
IUPAC NameN,N-dibutyl-1-[4-[3-fluoro-4-(pyrrolidine-1-carbonyl)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(-c3ccc(C(=O)N4CCCC4)c(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C41H48FN5O4/c1-4-6-18-45(19-7-5-2)41(51)37-22-28(3)47(43-37)38-17-15-30(31-14-16-34(36(42)25-31)39(49)44-20-10-11-21-44)24-35(38)40(50)46-26-32-13-9-8-12-29(32)23-33(46)27-48/h8-9,12-17,22,24-25,33,48H,4-7,10-11,18-21,23,26-27H2,1-3H3/t33-/m0/s1
InChIKeyQKUXEUVNUWYUMW-XIFFEERXSA-N
XLogP6.82
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.86
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[3-fluoro-4-(pyrrolidine-1-carbonyl)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-4-(pyrrolidine-1-carbonyl)phenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 71611080) is N,N-dibutyl-1-[4-[3-fluoro-4-(pyrrolidine-1-carbonyl)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-4-(pyrrolidine-1-carbonyl)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-4-(pyrrolidine-1-carbonyl)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(-c3ccc(C(=O)N4CCCC4)c(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is QKUXEUVNUWYUMW-XIFFEERXSA-N. The full InChI is InChI=1S/C41H48FN5O4/c1-4-6-18-45(19-7-5-2)41(51)37-22-28(3)47(43-37)38-17-15-30(31-14-16-34(36(42)25-31)39(49)44-20-10-11-21-44)24-35(38)40(50)46-26-32-13-9-8-12-29(32)23-33(46)27-48/h8-9,12-17,22,24-25,33,48H,4-7,10-11,18-21,23,26-27H2,1-3H3/t33-/m0/s1.
What are the key properties of N,N-dibutyl-1-[4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 693.86 g/mol, XLogP of 6.82, 12 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-4-(pyrrolidine-1-carbonyl)phenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71611080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).