4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine

C27H37ClFN5O3S — CID 50907027

IUPAC4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine
SMILESCC1(CNc2nc(-c3cc(NC4CCC(NC5CCS(=O)(=O)C5)CC4)ncc3Cl)ccc2F)CCOCC1
InChIInChI=1S/C27H37ClFN5O3S/c1-27(9-11-37-12-10-27)17-31-26-23(29)6-7-24(34-26)21-14-25(30-15-22(21)28)33-19-4-2-18(3-5-19)32-20-8-13-38(35,36)16-20/h6-7,14-15,18-20,32H,2-5,8-13,16-17H2,1H3,(H,30,33)(H,31,34)
InChIKeyZYLWCTYVGAXGGM-UHFFFAOYSA-N
MW566.14 g/mol
LogP4.66
Rot. Bonds8

About 4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine

4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine (PubChem CID 50907027) has the molecular formula C27H37ClFN5O3S and a molecular weight of 566.14 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine
PubChem CID50907027
Molecular FormulaC27H37ClFN5O3S
Molecular Weight566.14 g/mol
Exact Mass565.23
IUPAC Name4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine
SMILESCC1(CNc2nc(-c3cc(NC4CCC(NC5CCS(=O)(=O)C5)CC4)ncc3Cl)ccc2F)CCOCC1
InChIInChI=1S/C27H37ClFN5O3S/c1-27(9-11-37-12-10-27)17-31-26-23(29)6-7-24(34-26)21-14-25(30-15-22(21)28)33-19-4-2-18(3-5-19)32-20-8-13-38(35,36)16-20/h6-7,14-15,18-20,32H,2-5,8-13,16-17H2,1H3,(H,30,33)(H,31,34)
InChIKeyZYLWCTYVGAXGGM-UHFFFAOYSA-N
XLogP4.66
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.14
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine (CID 50907027) is 4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine is CC1(CNc2nc(-c3cc(NC4CCC(NC5CCS(=O)(=O)C5)CC4)ncc3Cl)ccc2F)CCOCC1.
What is the InChIKey of 4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine?
The InChIKey is ZYLWCTYVGAXGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClFN5O3S/c1-27(9-11-37-12-10-27)17-31-26-23(29)6-7-24(34-26)21-14-25(30-15-22(21)28)33-19-4-2-18(3-5-19)32-20-8-13-38(35,36)16-20/h6-7,14-15,18-20,32H,2-5,8-13,16-17H2,1H3,(H,30,33)(H,31,34).
What are the key properties of 4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine has a molecular weight of 566.14 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 50907027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).