methyl N-[4-[[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]carbamate

C26H34ClFN4O3 — CID 58127183

IUPACmethyl N-[4-[[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]carbamate
SMILESCOC(=O)NC1CCC(Cc2cc(-c3ccc(F)c(NCC4(C)CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C26H34ClFN4O3/c1-26(9-11-35-12-10-26)16-30-24-22(28)7-8-23(32-24)20-14-19(29-15-21(20)27)13-17-3-5-18(6-4-17)31-25(33)34-2/h7-8,14-15,17-18H,3-6,9-13,16H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyPJAUGPTWKITFPR-UHFFFAOYSA-N
MW505.03 g/mol
LogP5.62
Rot. Bonds7

About methyl N-[4-[[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]carbamate

methyl N-[4-[[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]carbamate (PubChem CID 58127183) has the molecular formula C26H34ClFN4O3 and a molecular weight of 505.03 g/mol. Its IUPAC name is methyl N-[4-[[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]carbamate
PubChem CID58127183
Molecular FormulaC26H34ClFN4O3
Molecular Weight505.03 g/mol
Exact Mass504.23
IUPAC Namemethyl N-[4-[[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]carbamate
SMILESCOC(=O)NC1CCC(Cc2cc(-c3ccc(F)c(NCC4(C)CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C26H34ClFN4O3/c1-26(9-11-35-12-10-26)16-30-24-22(28)7-8-23(32-24)20-14-19(29-15-21(20)27)13-17-3-5-18(6-4-17)31-25(33)34-2/h7-8,14-15,17-18H,3-6,9-13,16H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyPJAUGPTWKITFPR-UHFFFAOYSA-N
XLogP5.62
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.03
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]carbamate?
The IUPAC name of methyl N-[4-[[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]carbamate (CID 58127183) is methyl N-[4-[[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for methyl N-[4-[[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]carbamate?
The canonical SMILES for methyl N-[4-[[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]carbamate is COC(=O)NC1CCC(Cc2cc(-c3ccc(F)c(NCC4(C)CCOCC4)n3)c(Cl)cn2)CC1.
What is the InChIKey of methyl N-[4-[[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]carbamate?
The InChIKey is PJAUGPTWKITFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClFN4O3/c1-26(9-11-35-12-10-26)16-30-24-22(28)7-8-23(32-24)20-14-19(29-15-21(20)27)13-17-3-5-18(6-4-17)31-25(33)34-2/h7-8,14-15,17-18H,3-6,9-13,16H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of methyl N-[4-[[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]carbamate?
methyl N-[4-[[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]carbamate has a molecular weight of 505.03 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 58127183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).