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

C38H44FN5O5 — CID 71617480

IUPACN,N-dibutyl-1-[5-[2-(2-fluoroanilino)-2-oxoethoxy]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2cc(OCC(=O)Nc3ccccc3F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C38H44FN5O5/c1-4-6-18-42(19-7-5-2)38(48)34-20-26(3)44(41-34)35-22-30(49-25-36(46)40-33-15-11-10-14-32(33)39)16-17-31(35)37(47)43-23-28-13-9-8-12-27(28)21-29(43)24-45/h8-17,20,22,29,45H,4-7,18-19,21,23-25H2,1-3H3,(H,40,46)/t29-/m0/s1
InChIKeyHBSWHWBPASAXFI-LJAQVGFWSA-N
MW669.80 g/mol
LogP5.94
Rot. Bonds14

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

N,N-dibutyl-1-[5-[2-(2-fluoroanilino)-2-oxoethoxy]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71617480) has the molecular formula C38H44FN5O5 and a molecular weight of 669.80 g/mol. Its IUPAC name is N,N-dibutyl-1-[5-[2-(2-fluoroanilino)-2-oxoethoxy]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[5-[2-(2-fluoroanilino)-2-oxoethoxy]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71617480
Molecular FormulaC38H44FN5O5
Molecular Weight669.80 g/mol
Exact Mass669.33
IUPAC NameN,N-dibutyl-1-[5-[2-(2-fluoroanilino)-2-oxoethoxy]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2cc(OCC(=O)Nc3ccccc3F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C38H44FN5O5/c1-4-6-18-42(19-7-5-2)38(48)34-20-26(3)44(41-34)35-22-30(49-25-36(46)40-33-15-11-10-14-32(33)39)16-17-31(35)37(47)43-23-28-13-9-8-12-27(28)21-29(43)24-45/h8-17,20,22,29,45H,4-7,18-19,21,23-25H2,1-3H3,(H,40,46)/t29-/m0/s1
InChIKeyHBSWHWBPASAXFI-LJAQVGFWSA-N
XLogP5.94
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.80
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N,N-dibutyl-1-[5-[2-(2-fluoroanilino)-2-oxoethoxy]-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-[5-[2-(2-fluoroanilino)-2-oxoethoxy]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[5-[2-(2-fluoroanilino)-2-oxoethoxy]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 71617480) is N,N-dibutyl-1-[5-[2-(2-fluoroanilino)-2-oxoethoxy]-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-[5-[2-(2-fluoroanilino)-2-oxoethoxy]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[5-[2-(2-fluoroanilino)-2-oxoethoxy]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2cc(OCC(=O)Nc3ccccc3F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[5-[2-(2-fluoroanilino)-2-oxoethoxy]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is HBSWHWBPASAXFI-LJAQVGFWSA-N. The full InChI is InChI=1S/C38H44FN5O5/c1-4-6-18-42(19-7-5-2)38(48)34-20-26(3)44(41-34)35-22-30(49-25-36(46)40-33-15-11-10-14-32(33)39)16-17-31(35)37(47)43-23-28-13-9-8-12-27(28)21-29(43)24-45/h8-17,20,22,29,45H,4-7,18-19,21,23-25H2,1-3H3,(H,40,46)/t29-/m0/s1.
What are the key properties of N,N-dibutyl-1-[5-[2-(2-fluoroanilino)-2-oxoethoxy]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[5-[2-(2-fluoroanilino)-2-oxoethoxy]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 669.80 g/mol, XLogP of 5.94, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[5-[2-(2-fluoroanilino)-2-oxoethoxy]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71617480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).