N-[(2E,4Z)-6-(4,4-difluorocyclohexyl)hepta-2,4,6-trien-3-yl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide

About N-[(2E,4Z)-6-(4,4-difluorocyclohexyl)hepta-2,4,6-trien-3-yl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide

N-[(2E,4Z)-6-(4,4-difluorocyclohexyl)hepta-2,4,6-trien-3-yl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 134460455) has the molecular formula C29H33F2N5O and a molecular weight of 505.61 g/mol. Its IUPAC name is N-[(2E,4Z)-6-(4,4-difluorocyclohexyl)hepta-2,4,6-trien-3-yl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name	N-[(2E,4Z)-6-(4,4-difluorocyclohexyl)hepta-2,4,6-trien-3-yl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID	134460455
Molecular Formula	C29H33F2N5O
Molecular Weight	505.61 g/mol
Exact Mass	505.27
IUPAC Name	N-[(2E,4Z)-6-(4,4-difluorocyclohexyl)hepta-2,4,6-trien-3-yl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
SMILES	C=C(/C=C\C(=C/C)NC(=O)c1n[nH]c2ccc(-c3cncc(CN(C)C)c3)cc12)C1CCC(F)(F)CC1
InChI	InChI=1S/C29H33F2N5O/c1-5-24(8-6-19(2)21-10-12-29(30,31)13-11-21)33-28(37)27-25-15-22(7-9-26(25)34-35-27)23-14-20(16-32-17-23)18-36(3)4/h5-9,14-17,21H,2,10-13,18H2,1,3-4H3,(H,33,37)(H,34,35)/b8-6-,24-5+
InChIKey	KBNNKCVWRZQJBC-MYSRRBSTSA-N
XLogP	6.26
TPSA	73.91 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-6-(4,4-difluorocyclohexyl)hepta-2,4,6-trien-3-yl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?

The IUPAC name of N-[(2E,4Z)-6-(4,4-difluorocyclohexyl)hepta-2,4,6-trien-3-yl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide (CID 134460455) is N-[(2E,4Z)-6-(4,4-difluorocyclohexyl)hepta-2,4,6-trien-3-yl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide.

What is the SMILES notation for N-[(2E,4Z)-6-(4,4-difluorocyclohexyl)hepta-2,4,6-trien-3-yl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?

The canonical SMILES for N-[(2E,4Z)-6-(4,4-difluorocyclohexyl)hepta-2,4,6-trien-3-yl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide is C=C(/C=C\C(=C/C)NC(=O)c1n[nH]c2ccc(-c3cncc(CN(C)C)c3)cc12)C1CCC(F)(F)CC1.

What is the InChIKey of N-[(2E,4Z)-6-(4,4-difluorocyclohexyl)hepta-2,4,6-trien-3-yl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?

The InChIKey is KBNNKCVWRZQJBC-MYSRRBSTSA-N. The full InChI is InChI=1S/C29H33F2N5O/c1-5-24(8-6-19(2)21-10-12-29(30,31)13-11-21)33-28(37)27-25-15-22(7-9-26(25)34-35-27)23-14-20(16-32-17-23)18-36(3)4/h5-9,14-17,21H,2,10-13,18H2,1,3-4H3,(H,33,37)(H,34,35)/b8-6-,24-5+.

What are the key properties of N-[(2E,4Z)-6-(4,4-difluorocyclohexyl)hepta-2,4,6-trien-3-yl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?

N-[(2E,4Z)-6-(4,4-difluorocyclohexyl)hepta-2,4,6-trien-3-yl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 505.61 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E,4Z)-6-(4,4-difluorocyclohexyl)hepta-2,4,6-trien-3-yl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 134460455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).