N-[[5-[[3-[1-cyclopropyl-2-[ethoxy(methyl)phosphanyl]ethyl]phenoxy]methyl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methyl]-N-propan-2-ylpropan-2-amine

About N-[[5-[[3-[1-cyclopropyl-2-[ethoxy(methyl)phosphanyl]ethyl]phenoxy]methyl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methyl]-N-propan-2-ylpropan-2-amine

N-[[5-[[3-[1-cyclopropyl-2-[ethoxy(methyl)phosphanyl]ethyl]phenoxy]methyl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methyl]-N-propan-2-ylpropan-2-amine (PubChem CID 156844189) has the molecular formula C34H46FN2O3P and a molecular weight of 580.73 g/mol. Its IUPAC name is N-[[5-[[3-[1-cyclopropyl-2-[ethoxy(methyl)phosphanyl]ethyl]phenoxy]methyl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name	N-[[5-[[3-[1-cyclopropyl-2-[ethoxy(methyl)phosphanyl]ethyl]phenoxy]methyl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methyl]-N-propan-2-ylpropan-2-amine
PubChem CID	156844189
Molecular Formula	C34H46FN2O3P
Molecular Weight	580.73 g/mol
Exact Mass	580.32
IUPAC Name	N-[[5-[[3-[1-cyclopropyl-2-[ethoxy(methyl)phosphanyl]ethyl]phenoxy]methyl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methyl]-N-propan-2-ylpropan-2-amine
SMILES	CCOP(C)CC(c1cccc(OCc2ccc(-c3cc(OC)ncc3F)c(CN(C(C)C)C(C)C)c2)c1)C1CC1
InChI	InChI=1S/C34H46FN2O3P/c1-8-40-41(7)22-32(26-13-14-26)27-10-9-11-29(17-27)39-21-25-12-15-30(31-18-34(38-6)36-19-33(31)35)28(16-25)20-37(23(2)3)24(4)5/h9-12,15-19,23-24,26,32H,8,13-14,20-22H2,1-7H3
InChIKey	AKPMMZFAYFRRLG-UHFFFAOYSA-N
XLogP	8.65
TPSA	43.82 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	15
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[[5-[[3-[1-cyclopropyl-2-[ethoxy(methyl)phosphanyl]ethyl]phenoxy]methyl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methyl]-N-propan-2-ylpropan-2-amine?

The IUPAC name of N-[[5-[[3-[1-cyclopropyl-2-[ethoxy(methyl)phosphanyl]ethyl]phenoxy]methyl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methyl]-N-propan-2-ylpropan-2-amine (CID 156844189) is N-[[5-[[3-[1-cyclopropyl-2-[ethoxy(methyl)phosphanyl]ethyl]phenoxy]methyl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methyl]-N-propan-2-ylpropan-2-amine.

What is the SMILES notation for N-[[5-[[3-[1-cyclopropyl-2-[ethoxy(methyl)phosphanyl]ethyl]phenoxy]methyl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methyl]-N-propan-2-ylpropan-2-amine?

The canonical SMILES for N-[[5-[[3-[1-cyclopropyl-2-[ethoxy(methyl)phosphanyl]ethyl]phenoxy]methyl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methyl]-N-propan-2-ylpropan-2-amine is CCOP(C)CC(c1cccc(OCc2ccc(-c3cc(OC)ncc3F)c(CN(C(C)C)C(C)C)c2)c1)C1CC1.

What is the InChIKey of N-[[5-[[3-[1-cyclopropyl-2-[ethoxy(methyl)phosphanyl]ethyl]phenoxy]methyl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methyl]-N-propan-2-ylpropan-2-amine?

The InChIKey is AKPMMZFAYFRRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46FN2O3P/c1-8-40-41(7)22-32(26-13-14-26)27-10-9-11-29(17-27)39-21-25-12-15-30(31-18-34(38-6)36-19-33(31)35)28(16-25)20-37(23(2)3)24(4)5/h9-12,15-19,23-24,26,32H,8,13-14,20-22H2,1-7H3.

What are the key properties of N-[[5-[[3-[1-cyclopropyl-2-[ethoxy(methyl)phosphanyl]ethyl]phenoxy]methyl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methyl]-N-propan-2-ylpropan-2-amine?

N-[[5-[[3-[1-cyclopropyl-2-[ethoxy(methyl)phosphanyl]ethyl]phenoxy]methyl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 580.73 g/mol, XLogP of 8.65, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[[3-[1-cyclopropyl-2-[ethoxy(methyl)phosphanyl]ethyl]phenoxy]methyl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 156844189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).