N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne

About N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne

N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne (PubChem CID 166166274) has the molecular formula C30H32ClFN4O2 and a molecular weight of 535.06 g/mol. Its IUPAC name is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne.

Molecular Properties

Compound Name	N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne
PubChem CID	166166274
Molecular Formula	C30H32ClFN4O2
Molecular Weight	535.06 g/mol
Exact Mass	534.22
IUPAC Name	N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne
SMILES	C#CC.CC1CCN(c2cc(-c3cc(F)cc(-c4ccc(N(C=O)/C=C\N(C)C)c(Cl)c4)c3O)ccn2)C1
InChI	InChI=1S/C27H28ClFN4O2.C3H4/c1-18-7-9-32(16-18)26-13-20(6-8-30-26)23-15-21(29)14-22(27(23)35)19-4-5-25(24(28)12-19)33(17-34)11-10-31(2)3;1-3-2/h4-6,8,10-15,17-18,35H,7,9,16H2,1-3H3;1H,2H3/b11-10-;
InChIKey	NABFSMYKVISBTR-GMFCBQQYSA-N
XLogP	6.39
TPSA	59.91 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.06
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne?

The IUPAC name of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne (CID 166166274) is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne.

What is the SMILES notation for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne?

The canonical SMILES for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne is C#CC.CC1CCN(c2cc(-c3cc(F)cc(-c4ccc(N(C=O)/C=C\N(C)C)c(Cl)c4)c3O)ccn2)C1.

What is the InChIKey of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne?

The InChIKey is NABFSMYKVISBTR-GMFCBQQYSA-N. The full InChI is InChI=1S/C27H28ClFN4O2.C3H4/c1-18-7-9-32(16-18)26-13-20(6-8-30-26)23-15-21(29)14-22(27(23)35)19-4-5-25(24(28)12-19)33(17-34)11-10-31(2)3;1-3-2/h4-6,8,10-15,17-18,35H,7,9,16H2,1-3H3;1H,2H3/b11-10-;.

What are the key properties of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne?

N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne has a molecular weight of 535.06 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne is sourced from PubChem (CID 166166274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).