N-[1-[5-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide

C30H30FN5O3 — CID 67268728

IUPACN-[1-[5-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide
SMILESCOc1ccc(-c2cnc(C)nc2N2CCC(NC(=O)c3ccc(-c4cccc(F)c4)nc3)CC2)cc1OC
InChIInChI=1S/C30H30FN5O3/c1-19-32-18-25(20-8-10-27(38-2)28(16-20)39-3)29(34-19)36-13-11-24(12-14-36)35-30(37)22-7-9-26(33-17-22)21-5-4-6-23(31)15-21/h4-10,15-18,24H,11-14H2,1-3H3,(H,35,37)
InChIKeyNDTDVXCOAYQHDJ-UHFFFAOYSA-N
MW527.60 g/mol
LogP5.07
Rot. Bonds7

About N-[1-[5-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide

N-[1-[5-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide (PubChem CID 67268728) has the molecular formula C30H30FN5O3 and a molecular weight of 527.60 g/mol. Its IUPAC name is N-[1-[5-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[5-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide
PubChem CID67268728
Molecular FormulaC30H30FN5O3
Molecular Weight527.60 g/mol
Exact Mass527.23
IUPAC NameN-[1-[5-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide
SMILESCOc1ccc(-c2cnc(C)nc2N2CCC(NC(=O)c3ccc(-c4cccc(F)c4)nc3)CC2)cc1OC
InChIInChI=1S/C30H30FN5O3/c1-19-32-18-25(20-8-10-27(38-2)28(16-20)39-3)29(34-19)36-13-11-24(12-14-36)35-30(37)22-7-9-26(33-17-22)21-5-4-6-23(31)15-21/h4-10,15-18,24H,11-14H2,1-3H3,(H,35,37)
InChIKeyNDTDVXCOAYQHDJ-UHFFFAOYSA-N
XLogP5.07
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide?
The IUPAC name of N-[1-[5-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide (CID 67268728) is N-[1-[5-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[5-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide?
The canonical SMILES for N-[1-[5-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide is COc1ccc(-c2cnc(C)nc2N2CCC(NC(=O)c3ccc(-c4cccc(F)c4)nc3)CC2)cc1OC.
What is the InChIKey of N-[1-[5-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide?
The InChIKey is NDTDVXCOAYQHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O3/c1-19-32-18-25(20-8-10-27(38-2)28(16-20)39-3)29(34-19)36-13-11-24(12-14-36)35-30(37)22-7-9-26(33-17-22)21-5-4-6-23(31)15-21/h4-10,15-18,24H,11-14H2,1-3H3,(H,35,37).
What are the key properties of N-[1-[5-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide?
N-[1-[5-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide has a molecular weight of 527.60 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 67268728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).