8-fluoro-5-hydroxy-N-[[1-[(3-methylphenyl)methyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide

C31H33FN4O2 — CID 59597264

IUPAC8-fluoro-5-hydroxy-N-[[1-[(3-methylphenyl)methyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
SMILESCc1cccc(Cn2cc(CN(C(=O)C3CCCc4c(O)ccc(F)c43)c3ccc(C(C)C)nc3)cn2)c1
InChIInChI=1S/C31H33FN4O2/c1-20(2)28-12-10-24(16-33-28)36(19-23-15-34-35(18-23)17-22-7-4-6-21(3)14-22)31(38)26-9-5-8-25-29(37)13-11-27(32)30(25)26/h4,6-7,10-16,18,20,26,37H,5,8-9,17,19H2,1-3H3
InChIKeyGQCALPMHQHSSHC-UHFFFAOYSA-N
MW512.63 g/mol
LogP6.26
Rot. Bonds7

About 8-fluoro-5-hydroxy-N-[[1-[(3-methylphenyl)methyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide

8-fluoro-5-hydroxy-N-[[1-[(3-methylphenyl)methyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide (PubChem CID 59597264) has the molecular formula C31H33FN4O2 and a molecular weight of 512.63 g/mol. Its IUPAC name is 8-fluoro-5-hydroxy-N-[[1-[(3-methylphenyl)methyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

Compound Name8-fluoro-5-hydroxy-N-[[1-[(3-methylphenyl)methyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
PubChem CID59597264
Molecular FormulaC31H33FN4O2
Molecular Weight512.63 g/mol
Exact Mass512.26
IUPAC Name8-fluoro-5-hydroxy-N-[[1-[(3-methylphenyl)methyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
SMILESCc1cccc(Cn2cc(CN(C(=O)C3CCCc4c(O)ccc(F)c43)c3ccc(C(C)C)nc3)cn2)c1
InChIInChI=1S/C31H33FN4O2/c1-20(2)28-12-10-24(16-33-28)36(19-23-15-34-35(18-23)17-22-7-4-6-21(3)14-22)31(38)26-9-5-8-25-29(37)13-11-27(32)30(25)26/h4,6-7,10-16,18,20,26,37H,5,8-9,17,19H2,1-3H3
InChIKeyGQCALPMHQHSSHC-UHFFFAOYSA-N
XLogP6.26
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-5-hydroxy-N-[[1-[(3-methylphenyl)methyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The IUPAC name of 8-fluoro-5-hydroxy-N-[[1-[(3-methylphenyl)methyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide (CID 59597264) is 8-fluoro-5-hydroxy-N-[[1-[(3-methylphenyl)methyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide.
What is the SMILES notation for 8-fluoro-5-hydroxy-N-[[1-[(3-methylphenyl)methyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The canonical SMILES for 8-fluoro-5-hydroxy-N-[[1-[(3-methylphenyl)methyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide is Cc1cccc(Cn2cc(CN(C(=O)C3CCCc4c(O)ccc(F)c43)c3ccc(C(C)C)nc3)cn2)c1.
What is the InChIKey of 8-fluoro-5-hydroxy-N-[[1-[(3-methylphenyl)methyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The InChIKey is GQCALPMHQHSSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O2/c1-20(2)28-12-10-24(16-33-28)36(19-23-15-34-35(18-23)17-22-7-4-6-21(3)14-22)31(38)26-9-5-8-25-29(37)13-11-27(32)30(25)26/h4,6-7,10-16,18,20,26,37H,5,8-9,17,19H2,1-3H3.
What are the key properties of 8-fluoro-5-hydroxy-N-[[1-[(3-methylphenyl)methyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
8-fluoro-5-hydroxy-N-[[1-[(3-methylphenyl)methyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide has a molecular weight of 512.63 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-5-hydroxy-N-[[1-[(3-methylphenyl)methyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 59597264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).