4-N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(4-methoxyphenyl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine

About 4-N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(4-methoxyphenyl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine

4-N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(4-methoxyphenyl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine (PubChem CID 142608537) has the molecular formula C30H35F2N7O2 and a molecular weight of 563.65 g/mol. Its IUPAC name is 4-N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(4-methoxyphenyl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine.

Molecular Properties

Compound Name	4-N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(4-methoxyphenyl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine
PubChem CID	142608537
Molecular Formula	C30H35F2N7O2
Molecular Weight	563.65 g/mol
Exact Mass	563.28
IUPAC Name	4-N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(4-methoxyphenyl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine
SMILES	[H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(N(Cc2ccc(OC)cc2)Cc2cnn(C(F)F)c2)c1NC(C)C
InChI	InChI=1S/C30H35F2N7O2/c1-6-41-29-24(8-7-13-34-29)25-14-26(28(36-19(2)3)27(37-25)20(4)33)38(16-21-9-11-23(40-5)12-10-21)17-22-15-35-39(18-22)30(31)32/h7-15,18-19,30,33,36H,6,16-17H2,1-5H3/b33-20+
InChIKey	FGSGWHJOOCOPHD-FMFFXOCNSA-N
XLogP	6.56
TPSA	101.18 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	13
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(4-methoxyphenyl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine?

The IUPAC name of 4-N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(4-methoxyphenyl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine (CID 142608537) is 4-N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(4-methoxyphenyl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine.

What is the SMILES notation for 4-N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(4-methoxyphenyl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine?

The canonical SMILES for 4-N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(4-methoxyphenyl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine is [H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(N(Cc2ccc(OC)cc2)Cc2cnn(C(F)F)c2)c1NC(C)C.

What is the InChIKey of 4-N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(4-methoxyphenyl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine?

The InChIKey is FGSGWHJOOCOPHD-FMFFXOCNSA-N. The full InChI is InChI=1S/C30H35F2N7O2/c1-6-41-29-24(8-7-13-34-29)25-14-26(28(36-19(2)3)27(37-25)20(4)33)38(16-21-9-11-23(40-5)12-10-21)17-22-15-35-39(18-22)30(31)32/h7-15,18-19,30,33,36H,6,16-17H2,1-5H3/b33-20+.

What are the key properties of 4-N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(4-methoxyphenyl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine?

4-N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(4-methoxyphenyl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine has a molecular weight of 563.65 g/mol, XLogP of 6.56, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(4-methoxyphenyl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine is sourced from PubChem (CID 142608537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).