6-[4-(1-propanoylpiperidin-4-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridine-3-carboxamide

C32H34N6O2 — CID 67502257

IUPAC6-[4-(1-propanoylpiperidin-4-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridine-3-carboxamide
SMILESCCC(=O)N1CCC(c2ccc(Nc3cc(NCc4cccc(-c5ccncc5)c4)c(C(N)=O)cn3)cc2)CC1
InChIInChI=1S/C32H34N6O2/c1-2-31(39)38-16-12-25(13-17-38)23-6-8-27(9-7-23)37-30-19-29(28(21-36-30)32(33)40)35-20-22-4-3-5-26(18-22)24-10-14-34-15-11-24/h3-11,14-15,18-19,21,25H,2,12-13,16-17,20H2,1H3,(H2,33,40)(H2,35,36,37)
InChIKeyPTFOMCGWFFJGPW-UHFFFAOYSA-N
MW534.66 g/mol
LogP5.71
Rot. Bonds9

About 6-[4-(1-propanoylpiperidin-4-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridine-3-carboxamide

6-[4-(1-propanoylpiperidin-4-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridine-3-carboxamide (PubChem CID 67502257) has the molecular formula C32H34N6O2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 6-[4-(1-propanoylpiperidin-4-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(1-propanoylpiperidin-4-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridine-3-carboxamide
PubChem CID67502257
Molecular FormulaC32H34N6O2
Molecular Weight534.66 g/mol
Exact Mass534.27
IUPAC Name6-[4-(1-propanoylpiperidin-4-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridine-3-carboxamide
SMILESCCC(=O)N1CCC(c2ccc(Nc3cc(NCc4cccc(-c5ccncc5)c4)c(C(N)=O)cn3)cc2)CC1
InChIInChI=1S/C32H34N6O2/c1-2-31(39)38-16-12-25(13-17-38)23-6-8-27(9-7-23)37-30-19-29(28(21-36-30)32(33)40)35-20-22-4-3-5-26(18-22)24-10-14-34-15-11-24/h3-11,14-15,18-19,21,25H,2,12-13,16-17,20H2,1H3,(H2,33,40)(H2,35,36,37)
InChIKeyPTFOMCGWFFJGPW-UHFFFAOYSA-N
XLogP5.71
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-propanoylpiperidin-4-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridine-3-carboxamide?
The IUPAC name of 6-[4-(1-propanoylpiperidin-4-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridine-3-carboxamide (CID 67502257) is 6-[4-(1-propanoylpiperidin-4-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(1-propanoylpiperidin-4-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-(1-propanoylpiperidin-4-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridine-3-carboxamide is CCC(=O)N1CCC(c2ccc(Nc3cc(NCc4cccc(-c5ccncc5)c4)c(C(N)=O)cn3)cc2)CC1.
What is the InChIKey of 6-[4-(1-propanoylpiperidin-4-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridine-3-carboxamide?
The InChIKey is PTFOMCGWFFJGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O2/c1-2-31(39)38-16-12-25(13-17-38)23-6-8-27(9-7-23)37-30-19-29(28(21-36-30)32(33)40)35-20-22-4-3-5-26(18-22)24-10-14-34-15-11-24/h3-11,14-15,18-19,21,25H,2,12-13,16-17,20H2,1H3,(H2,33,40)(H2,35,36,37).
What are the key properties of 6-[4-(1-propanoylpiperidin-4-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridine-3-carboxamide?
6-[4-(1-propanoylpiperidin-4-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridine-3-carboxamide has a molecular weight of 534.66 g/mol, XLogP of 5.71, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-propanoylpiperidin-4-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 67502257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).