N-[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)cyclohexane-1-carboxamide

C38H49FN4O3 — CID 163417329

IUPACN-[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(C23CCC(CN(C(=O)C4CCC(CC(C)=O)CC4)c4cc(-c5cnn(C(C)C)c5)c(F)cn4)(CC2)CC3)cc1C
InChIInChI=1S/C38H49FN4O3/c1-25(2)43-23-30(21-41-43)32-20-35(40-22-33(32)39)42(36(45)29-8-6-28(7-9-29)19-27(4)44)24-37-12-15-38(16-13-37,17-14-37)31-10-11-34(46-5)26(3)18-31/h10-11,18,20-23,25,28-29H,6-9,12-17,19,24H2,1-5H3
InChIKeyDCZXLKKDNULIFX-UHFFFAOYSA-N
MW628.83 g/mol
LogP8.39
Rot. Bonds10

About N-[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)cyclohexane-1-carboxamide

N-[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)cyclohexane-1-carboxamide (PubChem CID 163417329) has the molecular formula C38H49FN4O3 and a molecular weight of 628.83 g/mol. Its IUPAC name is N-[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)cyclohexane-1-carboxamide
PubChem CID163417329
Molecular FormulaC38H49FN4O3
Molecular Weight628.83 g/mol
Exact Mass628.38
IUPAC NameN-[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(C23CCC(CN(C(=O)C4CCC(CC(C)=O)CC4)c4cc(-c5cnn(C(C)C)c5)c(F)cn4)(CC2)CC3)cc1C
InChIInChI=1S/C38H49FN4O3/c1-25(2)43-23-30(21-41-43)32-20-35(40-22-33(32)39)42(36(45)29-8-6-28(7-9-29)19-27(4)44)24-37-12-15-38(16-13-37,17-14-37)31-10-11-34(46-5)26(3)18-31/h10-11,18,20-23,25,28-29H,6-9,12-17,19,24H2,1-5H3
InChIKeyDCZXLKKDNULIFX-UHFFFAOYSA-N
XLogP8.39
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.83
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)cyclohexane-1-carboxamide (CID 163417329) is N-[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)cyclohexane-1-carboxamide is COc1ccc(C23CCC(CN(C(=O)C4CCC(CC(C)=O)CC4)c4cc(-c5cnn(C(C)C)c5)c(F)cn4)(CC2)CC3)cc1C.
What is the InChIKey of N-[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)cyclohexane-1-carboxamide?
The InChIKey is DCZXLKKDNULIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49FN4O3/c1-25(2)43-23-30(21-41-43)32-20-35(40-22-33(32)39)42(36(45)29-8-6-28(7-9-29)19-27(4)44)24-37-12-15-38(16-13-37,17-14-37)31-10-11-34(46-5)26(3)18-31/h10-11,18,20-23,25,28-29H,6-9,12-17,19,24H2,1-5H3.
What are the key properties of N-[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)cyclohexane-1-carboxamide?
N-[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)cyclohexane-1-carboxamide has a molecular weight of 628.83 g/mol, XLogP of 8.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 163417329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).