1-N-but-2-ynyl-3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-methylpentane-1,3-diamine

About 1-N-but-2-ynyl-3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-methylpentane-1,3-diamine

1-N-but-2-ynyl-3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-methylpentane-1,3-diamine (PubChem CID 144929190) has the molecular formula C31H39F2N5 and a molecular weight of 519.68 g/mol. Its IUPAC name is 1-N-but-2-ynyl-3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-methylpentane-1,3-diamine.

Molecular Properties

Compound Name	1-N-but-2-ynyl-3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-methylpentane-1,3-diamine
PubChem CID	144929190
Molecular Formula	C31H39F2N5
Molecular Weight	519.68 g/mol
Exact Mass	519.32
IUPAC Name	1-N-but-2-ynyl-3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-methylpentane-1,3-diamine
SMILES	C=C(NC(CC)CCN(C)CC#CC)c1n[nH]c2ccc(-c3cc(CN4CCCCC4)cc(F)c3F)cc12
InChI	InChI=1S/C31H39F2N5/c1-5-7-14-37(4)17-13-25(6-2)34-22(3)31-27-20-24(11-12-29(27)35-36-31)26-18-23(19-28(32)30(26)33)21-38-15-9-8-10-16-38/h11-12,18-20,25,34H,3,6,8-10,13-17,21H2,1-2,4H3,(H,35,36)
InChIKey	SMAXUELEYDJACN-UHFFFAOYSA-N
XLogP	6.18
TPSA	47.19 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	11
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-N-but-2-ynyl-3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-methylpentane-1,3-diamine?

The IUPAC name of 1-N-but-2-ynyl-3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-methylpentane-1,3-diamine (CID 144929190) is 1-N-but-2-ynyl-3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-methylpentane-1,3-diamine.

What is the SMILES notation for 1-N-but-2-ynyl-3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-methylpentane-1,3-diamine?

The canonical SMILES for 1-N-but-2-ynyl-3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-methylpentane-1,3-diamine is C=C(NC(CC)CCN(C)CC#CC)c1n[nH]c2ccc(-c3cc(CN4CCCCC4)cc(F)c3F)cc12.

What is the InChIKey of 1-N-but-2-ynyl-3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-methylpentane-1,3-diamine?

The InChIKey is SMAXUELEYDJACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F2N5/c1-5-7-14-37(4)17-13-25(6-2)34-22(3)31-27-20-24(11-12-29(27)35-36-31)26-18-23(19-28(32)30(26)33)21-38-15-9-8-10-16-38/h11-12,18-20,25,34H,3,6,8-10,13-17,21H2,1-2,4H3,(H,35,36).

What are the key properties of 1-N-but-2-ynyl-3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-methylpentane-1,3-diamine?

1-N-but-2-ynyl-3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-methylpentane-1,3-diamine has a molecular weight of 519.68 g/mol, XLogP of 6.18, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-but-2-ynyl-3-N-[1-[5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]-1-N-methylpentane-1,3-diamine is sourced from PubChem (CID 144929190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).