N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(1-propan-2-yl-1,7-diazaspiro[3.4]octan-7-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

C31H35ClFN5O2 — CID 166165618

About N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(1-propan-2-yl-1,7-diazaspiro[3.4]octan-7-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(1-propan-2-yl-1,7-diazaspiro[3.4]octan-7-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (PubChem CID 166165618) has the molecular formula C31H35ClFN5O2 and a molecular weight of 564.11 g/mol. Its IUPAC name is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(1-propan-2-yl-1,7-diazaspiro[3.4]octan-7-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(1-propan-2-yl-1,7-diazaspiro[3.4]octan-7-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
• PubChem CID: 166165618
• Molecular Formula: C31H35ClFN5O2
• Molecular Weight: 564.11 g/mol
• Exact Mass: 563.25
• IUPAC Name: N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(1-propan-2-yl-1,7-diazaspiro[3.4]octan-7-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
• SMILES: CC(C)N1CCC12CCN(c1cc(-c3cc(F)cc(-c4ccc(N(C=O)/C=C\N(C)C)c(Cl)c4)c3O)ccn1)C2
• InChI: InChI=1S/C31H35ClFN5O2/c1-21(2)38-12-9-31(38)8-11-36(19-31)29-16-23(7-10-34-29)26-18-24(33)17-25(30(26)40)22-5-6-28(27(32)15-22)37(20-39)14-13-35(3)4/h5-7,10,13-18,20-21,40H,8-9,11-12,19H2,1-4H3/b14-13-
• InChIKey: QGTRGIVFBGBDIN-YPKPFQOOSA-N
• XLogP: 5.97
• TPSA: 63.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.11
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(1-propan-2-yl-1,7-diazaspiro[3.4]octan-7-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

The IUPAC name of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(1-propan-2-yl-1,7-diazaspiro[3.4]octan-7-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (CID 166165618) is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(1-propan-2-yl-1,7-diazaspiro[3.4]octan-7-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.

What is the SMILES notation for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(1-propan-2-yl-1,7-diazaspiro[3.4]octan-7-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

The canonical SMILES for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(1-propan-2-yl-1,7-diazaspiro[3.4]octan-7-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is CC(C)N1CCC12CCN(c1cc(-c3cc(F)cc(-c4ccc(N(C=O)/C=C\N(C)C)c(Cl)c4)c3O)ccn1)C2.

What is the InChIKey of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(1-propan-2-yl-1,7-diazaspiro[3.4]octan-7-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

The InChIKey is QGTRGIVFBGBDIN-YPKPFQOOSA-N. The full InChI is InChI=1S/C31H35ClFN5O2/c1-21(2)38-12-9-31(38)8-11-36(19-31)29-16-23(7-10-34-29)26-18-24(33)17-25(30(26)40)22-5-6-28(27(32)15-22)37(20-39)14-13-35(3)4/h5-7,10,13-18,20-21,40H,8-9,11-12,19H2,1-4H3/b14-13-.

What are the key properties of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(1-propan-2-yl-1,7-diazaspiro[3.4]octan-7-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(1-propan-2-yl-1,7-diazaspiro[3.4]octan-7-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide has a molecular weight of 564.11 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(1-propan-2-yl-1,7-diazaspiro[3.4]octan-7-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is sourced from PubChem (CID 166165618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).