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

C38H44FN5O4 — CID 71610988

IUPACN,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccccc3F)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C38H44FN5O4/c1-4-6-18-42(19-7-5-2)38(48)34-20-26(3)44(41-34)35-17-16-30(40-36(46)22-28-13-10-11-15-33(28)39)23-32(35)37(47)43-24-29-14-9-8-12-27(29)21-31(43)25-45/h8-17,20,23,31,45H,4-7,18-19,21-22,24-25H2,1-3H3,(H,40,46)/t31-/m0/s1
InChIKeyPGHHDYFQQWZNRV-HKBQPEDESA-N
MW653.80 g/mol
LogP6.10
Rot. Bonds13

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

N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71610988) has the molecular formula C38H44FN5O4 and a molecular weight of 653.80 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71610988
Molecular FormulaC38H44FN5O4
Molecular Weight653.80 g/mol
Exact Mass653.34
IUPAC NameN,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccccc3F)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C38H44FN5O4/c1-4-6-18-42(19-7-5-2)38(48)34-20-26(3)44(41-34)35-17-16-30(40-36(46)22-28-13-10-11-15-33(28)39)23-32(35)37(47)43-24-29-14-9-8-12-27(29)21-31(43)25-45/h8-17,20,23,31,45H,4-7,18-19,21-22,24-25H2,1-3H3,(H,40,46)/t31-/m0/s1
InChIKeyPGHHDYFQQWZNRV-HKBQPEDESA-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-(2-fluorophenyl)acetyl]amino]-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-[[2-(2-fluorophenyl)acetyl]amino]-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-[[2-(2-fluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 71610988) is N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-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-[[2-(2-fluorophenyl)acetyl]amino]-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-[[2-(2-fluorophenyl)acetyl]amino]-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(NC(=O)Cc3ccccc3F)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is PGHHDYFQQWZNRV-HKBQPEDESA-N. The full InChI is InChI=1S/C38H44FN5O4/c1-4-6-18-42(19-7-5-2)38(48)34-20-26(3)44(41-34)35-17-16-30(40-36(46)22-28-13-10-11-15-33(28)39)23-32(35)37(47)43-24-29-14-9-8-12-27(29)21-31(43)25-45/h8-17,20,23,31,45H,4-7,18-19,21-22,24-25H2,1-3H3,(H,40,46)/t31-/m0/s1.
What are the key properties of N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-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 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-(2-fluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71610988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).