4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-5-fluoropyridine-3-carboximidoyl]aniline

C29H34Cl2FN7O2S — CID 171827757

About 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-5-fluoropyridine-3-carboximidoyl]aniline

4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-5-fluoropyridine-3-carboximidoyl]aniline (PubChem CID 171827757) has the molecular formula C29H34Cl2FN7O2S and a molecular weight of 634.61 g/mol. Its IUPAC name is 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-5-fluoropyridine-3-carboximidoyl]aniline.

Molecular Properties

• Compound Name: 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-5-fluoropyridine-3-carboximidoyl]aniline
• PubChem CID: 171827757
• Molecular Formula: C29H34Cl2FN7O2S
• Molecular Weight: 634.61 g/mol
• Exact Mass: 633.19
• IUPAC Name: 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-5-fluoropyridine-3-carboximidoyl]aniline
• SMILES: [H]/N=C(\c1cnc(N2CC(CN3CCCC3)(N=S(C)(C)=O)C2)c(F)c1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N
• InChI: InChI=1S/C29H34Cl2FN7O2S/c1-18(26-22(30)13-35-14-23(26)31)41-20-6-7-25(33)21(11-20)27(34)19-10-24(32)28(36-12-19)39-16-29(17-39,37-42(2,3)40)15-38-8-4-5-9-38/h6-7,10-14,18,34H,4-5,8-9,15-17,33H2,1-3H3/b34-27+/t18-/m1/s1
• InChIKey: MNXFZTGFGVVNGC-VYDSFMDFSA-N
• XLogP: 5.44
• TPSA: 120.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.61
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-5-fluoropyridine-3-carboximidoyl]aniline?

The IUPAC name of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-5-fluoropyridine-3-carboximidoyl]aniline (CID 171827757) is 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-5-fluoropyridine-3-carboximidoyl]aniline.

What is the SMILES notation for 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-5-fluoropyridine-3-carboximidoyl]aniline?

The canonical SMILES for 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-5-fluoropyridine-3-carboximidoyl]aniline is [H]/N=C(\c1cnc(N2CC(CN3CCCC3)(N=S(C)(C)=O)C2)c(F)c1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N.

What is the InChIKey of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-5-fluoropyridine-3-carboximidoyl]aniline?

The InChIKey is MNXFZTGFGVVNGC-VYDSFMDFSA-N. The full InChI is InChI=1S/C29H34Cl2FN7O2S/c1-18(26-22(30)13-35-14-23(26)31)41-20-6-7-25(33)21(11-20)27(34)19-10-24(32)28(36-12-19)39-16-29(17-39,37-42(2,3)40)15-38-8-4-5-9-38/h6-7,10-14,18,34H,4-5,8-9,15-17,33H2,1-3H3/b34-27+/t18-/m1/s1.

What are the key properties of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-5-fluoropyridine-3-carboximidoyl]aniline?

4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-5-fluoropyridine-3-carboximidoyl]aniline has a molecular weight of 634.61 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-5-fluoropyridine-3-carboximidoyl]aniline is sourced from PubChem (CID 171827757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).