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

C37H42F2N6O4 — CID 71616340

IUPACN,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-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)Nc3cc(F)cc(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C37H42F2N6O4/c1-4-6-14-43(15-7-5-2)36(48)33-16-24(3)45(42-33)34-13-12-29(40-37(49)41-30-19-27(38)18-28(39)20-30)21-32(34)35(47)44-22-26-11-9-8-10-25(26)17-31(44)23-46/h8-13,16,18-21,31,46H,4-7,14-15,17,22-23H2,1-3H3,(H2,40,41,49)/t31-/m0/s1
InChIKeyYKQZBPHHXNAKKR-HKBQPEDESA-N
MW672.78 g/mol
LogP6.70
Rot. Bonds12

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

N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71616340) has the molecular formula C37H42F2N6O4 and a molecular weight of 672.78 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71616340
Molecular FormulaC37H42F2N6O4
Molecular Weight672.78 g/mol
Exact Mass672.32
IUPAC NameN,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-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)Nc3cc(F)cc(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C37H42F2N6O4/c1-4-6-14-43(15-7-5-2)36(48)33-16-24(3)45(42-33)34-13-12-29(40-37(49)41-30-19-27(38)18-28(39)20-30)21-32(34)35(47)44-22-26-11-9-8-10-25(26)17-31(44)23-46/h8-13,16,18-21,31,46H,4-7,14-15,17,22-23H2,1-3H3,(H2,40,41,49)/t31-/m0/s1
InChIKeyYKQZBPHHXNAKKR-HKBQPEDESA-N
XLogP6.70
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.78
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-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-[(3,5-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 71616340) is N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-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-[(3,5-difluorophenyl)carbamoylamino]-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-[(3,5-difluorophenyl)carbamoylamino]-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)Nc3cc(F)cc(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is YKQZBPHHXNAKKR-HKBQPEDESA-N. The full InChI is InChI=1S/C37H42F2N6O4/c1-4-6-14-43(15-7-5-2)36(48)33-16-24(3)45(42-33)34-13-12-29(40-37(49)41-30-19-27(38)18-28(39)20-30)21-32(34)35(47)44-22-26-11-9-8-10-25(26)17-31(44)23-46/h8-13,16,18-21,31,46H,4-7,14-15,17,22-23H2,1-3H3,(H2,40,41,49)/t31-/m0/s1.
What are the key properties of N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 672.78 g/mol, XLogP of 6.70, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71616340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).