(3Z)-5-fluoro-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)azepane-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

About (3Z)-5-fluoro-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)azepane-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

(3Z)-5-fluoro-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)azepane-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 143515259) has the molecular formula C28H32F4N4O3 and a molecular weight of 548.58 g/mol. Its IUPAC name is (3Z)-5-fluoro-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)azepane-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name	(3Z)-5-fluoro-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)azepane-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
PubChem CID	143515259
Molecular Formula	C28H32F4N4O3
Molecular Weight	548.58 g/mol
Exact Mass	548.24
IUPAC Name	(3Z)-5-fluoro-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)azepane-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILES	Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C(F)(F)F)c1C(=O)N1CCCC(O)(CN2CCCCC2)CC1
InChI	InChI=1S/C28H32F4N4O3/c1-17-23(26(38)36-12-5-8-27(39,9-13-36)16-35-10-3-2-4-11-35)24(28(30,31)32)22(33-17)15-20-19-14-18(29)6-7-21(19)34-25(20)37/h6-7,14-15,33,39H,2-5,8-13,16H2,1H3,(H,34,37)/b20-15-
InChIKey	PHAPGMYHOYDYQH-HKWRFOASSA-N
XLogP	4.82
TPSA	88.67 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.58
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-fluoro-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)azepane-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The IUPAC name of (3Z)-5-fluoro-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)azepane-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 143515259) is (3Z)-5-fluoro-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)azepane-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

What is the SMILES notation for (3Z)-5-fluoro-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)azepane-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The canonical SMILES for (3Z)-5-fluoro-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)azepane-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C(F)(F)F)c1C(=O)N1CCCC(O)(CN2CCCCC2)CC1.

What is the InChIKey of (3Z)-5-fluoro-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)azepane-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The InChIKey is PHAPGMYHOYDYQH-HKWRFOASSA-N. The full InChI is InChI=1S/C28H32F4N4O3/c1-17-23(26(38)36-12-5-8-27(39,9-13-36)16-35-10-3-2-4-11-35)24(28(30,31)32)22(33-17)15-20-19-14-18(29)6-7-21(19)34-25(20)37/h6-7,14-15,33,39H,2-5,8-13,16H2,1H3,(H,34,37)/b20-15-.

What are the key properties of (3Z)-5-fluoro-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)azepane-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

(3Z)-5-fluoro-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)azepane-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 548.58 g/mol, XLogP of 4.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-5-fluoro-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)azepane-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 143515259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).