1-N-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-4-N-methyl-2-(methylideneamino)benzene-1,4-diamine;ethane;4-fluoro-3-methyl-2H-indazole-5-carbaldehyde;(2R)-2-methyloxetane

C42H50ClF2N7O3 — CID 169168686

About 1-N-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-4-N-methyl-2-(methylideneamino)benzene-1,4-diamine;ethane;4-fluoro-3-methyl-2H-indazole-5-carbaldehyde;(2R)-2-methyloxetane

1-N-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-4-N-methyl-2-(methylideneamino)benzene-1,4-diamine;ethane;4-fluoro-3-methyl-2H-indazole-5-carbaldehyde;(2R)-2-methyloxetane (PubChem CID 169168686) has the molecular formula C42H50ClF2N7O3 and a molecular weight of 774.36 g/mol. Its IUPAC name is 1-N-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-4-N-methyl-2-(methylideneamino)benzene-1,4-diamine;ethane;4-fluoro-3-methyl-2H-indazole-5-carbaldehyde;(2R)-2-methyloxetane.

Molecular Properties

• Compound Name: 1-N-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-4-N-methyl-2-(methylideneamino)benzene-1,4-diamine;ethane;4-fluoro-3-methyl-2H-indazole-5-carbaldehyde;(2R)-2-methyloxetane
• PubChem CID: 169168686
• Molecular Formula: C42H50ClF2N7O3
• Molecular Weight: 774.36 g/mol
• Exact Mass: 773.36
• IUPAC Name: 1-N-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-4-N-methyl-2-(methylideneamino)benzene-1,4-diamine;ethane;4-fluoro-3-methyl-2H-indazole-5-carbaldehyde;(2R)-2-methyloxetane
• SMILES: C=Nc1cc(NC)ccc1NCCN1CC=C(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1.CC.C[C@@H]1CCO1.Cc1[nH]nc2ccc(C=O)c(F)c12
• InChI: InChI=1S/C27H29ClFN5O.C9H7FN2O.C4H8O.C2H6/c1-30-22-8-9-25(26(17-22)31-2)32-12-15-34-13-10-19(11-14-34)24-4-3-5-27(33-24)35-18-20-6-7-21(28)16-23(20)29;1-5-8-7(12-11-5)3-2-6(4-13)9(8)10;1-4-2-3-5-4;1-2/h3-10,16-17,30,32H,2,11-15,18H2,1H3;2-4H,1H3,(H,11,12);4H,2-3H2,1H3;1-2H3/t;;4-;/m..1./s1
• InChIKey: QZYHRWLTDLNFQG-OPIPXBFGSA-N
• XLogP: 9.67
• TPSA: 116.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.36
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-4-N-methyl-2-(methylideneamino)benzene-1,4-diamine;ethane;4-fluoro-3-methyl-2H-indazole-5-carbaldehyde;(2R)-2-methyloxetane?

The IUPAC name of 1-N-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-4-N-methyl-2-(methylideneamino)benzene-1,4-diamine;ethane;4-fluoro-3-methyl-2H-indazole-5-carbaldehyde;(2R)-2-methyloxetane (CID 169168686) is 1-N-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-4-N-methyl-2-(methylideneamino)benzene-1,4-diamine;ethane;4-fluoro-3-methyl-2H-indazole-5-carbaldehyde;(2R)-2-methyloxetane.

What is the SMILES notation for 1-N-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-4-N-methyl-2-(methylideneamino)benzene-1,4-diamine;ethane;4-fluoro-3-methyl-2H-indazole-5-carbaldehyde;(2R)-2-methyloxetane?

The canonical SMILES for 1-N-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-4-N-methyl-2-(methylideneamino)benzene-1,4-diamine;ethane;4-fluoro-3-methyl-2H-indazole-5-carbaldehyde;(2R)-2-methyloxetane is C=Nc1cc(NC)ccc1NCCN1CC=C(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1.CC.C[C@@H]1CCO1.Cc1[nH]nc2ccc(C=O)c(F)c12.

What is the InChIKey of 1-N-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-4-N-methyl-2-(methylideneamino)benzene-1,4-diamine;ethane;4-fluoro-3-methyl-2H-indazole-5-carbaldehyde;(2R)-2-methyloxetane?

The InChIKey is QZYHRWLTDLNFQG-OPIPXBFGSA-N. The full InChI is InChI=1S/C27H29ClFN5O.C9H7FN2O.C4H8O.C2H6/c1-30-22-8-9-25(26(17-22)31-2)32-12-15-34-13-10-19(11-14-34)24-4-3-5-27(33-24)35-18-20-6-7-21(28)16-23(20)29;1-5-8-7(12-11-5)3-2-6(4-13)9(8)10;1-4-2-3-5-4;1-2/h3-10,16-17,30,32H,2,11-15,18H2,1H3;2-4H,1H3,(H,11,12);4H,2-3H2,1H3;1-2H3/t;;4-;/m..1./s1.

What are the key properties of 1-N-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-4-N-methyl-2-(methylideneamino)benzene-1,4-diamine;ethane;4-fluoro-3-methyl-2H-indazole-5-carbaldehyde;(2R)-2-methyloxetane?

1-N-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-4-N-methyl-2-(methylideneamino)benzene-1,4-diamine;ethane;4-fluoro-3-methyl-2H-indazole-5-carbaldehyde;(2R)-2-methyloxetane has a molecular weight of 774.36 g/mol, XLogP of 9.67, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-4-N-methyl-2-(methylideneamino)benzene-1,4-diamine;ethane;4-fluoro-3-methyl-2H-indazole-5-carbaldehyde;(2R)-2-methyloxetane is sourced from PubChem (CID 169168686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).