6-[4-[1-(cyanomethyl)piperidin-4-yl]anilino]-4-(1H-indol-4-ylmethylamino)pyridine-3-carboxamide

C28H29N7O — CID 87424144

IUPAC6-[4-[1-(cyanomethyl)piperidin-4-yl]anilino]-4-(1H-indol-4-ylmethylamino)pyridine-3-carboxamide
SMILESN#CCN1CCC(c2ccc(Nc3cc(NCc4cccc5[nH]ccc45)c(C(N)=O)cn3)cc2)CC1
InChIInChI=1S/C28H29N7O/c29-11-15-35-13-9-20(10-14-35)19-4-6-22(7-5-19)34-27-16-26(24(18-33-27)28(30)36)32-17-21-2-1-3-25-23(21)8-12-31-25/h1-8,12,16,18,20,31H,9-10,13-15,17H2,(H2,30,36)(H2,32,33,34)
InChIKeyWIFRFUPGPZULTK-UHFFFAOYSA-N
MW479.59 g/mol
LogP4.72
Rot. Bonds8

About 6-[4-[1-(cyanomethyl)piperidin-4-yl]anilino]-4-(1H-indol-4-ylmethylamino)pyridine-3-carboxamide

6-[4-[1-(cyanomethyl)piperidin-4-yl]anilino]-4-(1H-indol-4-ylmethylamino)pyridine-3-carboxamide (PubChem CID 87424144) has the molecular formula C28H29N7O and a molecular weight of 479.59 g/mol. Its IUPAC name is 6-[4-[1-(cyanomethyl)piperidin-4-yl]anilino]-4-(1H-indol-4-ylmethylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[1-(cyanomethyl)piperidin-4-yl]anilino]-4-(1H-indol-4-ylmethylamino)pyridine-3-carboxamide
PubChem CID87424144
Molecular FormulaC28H29N7O
Molecular Weight479.59 g/mol
Exact Mass479.24
IUPAC Name6-[4-[1-(cyanomethyl)piperidin-4-yl]anilino]-4-(1H-indol-4-ylmethylamino)pyridine-3-carboxamide
SMILESN#CCN1CCC(c2ccc(Nc3cc(NCc4cccc5[nH]ccc45)c(C(N)=O)cn3)cc2)CC1
InChIInChI=1S/C28H29N7O/c29-11-15-35-13-9-20(10-14-35)19-4-6-22(7-5-19)34-27-16-26(24(18-33-27)28(30)36)32-17-21-2-1-3-25-23(21)8-12-31-25/h1-8,12,16,18,20,31H,9-10,13-15,17H2,(H2,30,36)(H2,32,33,34)
InChIKeyWIFRFUPGPZULTK-UHFFFAOYSA-N
XLogP4.72
TPSA122.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(cyanomethyl)piperidin-4-yl]anilino]-4-(1H-indol-4-ylmethylamino)pyridine-3-carboxamide?
The IUPAC name of 6-[4-[1-(cyanomethyl)piperidin-4-yl]anilino]-4-(1H-indol-4-ylmethylamino)pyridine-3-carboxamide (CID 87424144) is 6-[4-[1-(cyanomethyl)piperidin-4-yl]anilino]-4-(1H-indol-4-ylmethylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[1-(cyanomethyl)piperidin-4-yl]anilino]-4-(1H-indol-4-ylmethylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[1-(cyanomethyl)piperidin-4-yl]anilino]-4-(1H-indol-4-ylmethylamino)pyridine-3-carboxamide is N#CCN1CCC(c2ccc(Nc3cc(NCc4cccc5[nH]ccc45)c(C(N)=O)cn3)cc2)CC1.
What is the InChIKey of 6-[4-[1-(cyanomethyl)piperidin-4-yl]anilino]-4-(1H-indol-4-ylmethylamino)pyridine-3-carboxamide?
The InChIKey is WIFRFUPGPZULTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O/c29-11-15-35-13-9-20(10-14-35)19-4-6-22(7-5-19)34-27-16-26(24(18-33-27)28(30)36)32-17-21-2-1-3-25-23(21)8-12-31-25/h1-8,12,16,18,20,31H,9-10,13-15,17H2,(H2,30,36)(H2,32,33,34).
What are the key properties of 6-[4-[1-(cyanomethyl)piperidin-4-yl]anilino]-4-(1H-indol-4-ylmethylamino)pyridine-3-carboxamide?
6-[4-[1-(cyanomethyl)piperidin-4-yl]anilino]-4-(1H-indol-4-ylmethylamino)pyridine-3-carboxamide has a molecular weight of 479.59 g/mol, XLogP of 4.72, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(cyanomethyl)piperidin-4-yl]anilino]-4-(1H-indol-4-ylmethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 87424144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).