tert-butyl N-[(3R,5R)-1-[2-(6-cyanopyridazin-3-yl)oxy-4-(4-fluorophenyl)cyclopentyl]-5-fluoropiperidin-3-yl]carbamate

C26H31F2N5O3 — CID 151400124

IUPACtert-butyl N-[(3R,5R)-1-[2-(6-cyanopyridazin-3-yl)oxy-4-(4-fluorophenyl)cyclopentyl]-5-fluoropiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](F)CN(C2CC(c3ccc(F)cc3)CC2Oc2ccc(C#N)nn2)C1
InChIInChI=1S/C26H31F2N5O3/c1-26(2,3)36-25(34)30-21-12-19(28)14-33(15-21)22-10-17(16-4-6-18(27)7-5-16)11-23(22)35-24-9-8-20(13-29)31-32-24/h4-9,17,19,21-23H,10-12,14-15H2,1-3H3,(H,30,34)/t17?,19-,21-,22?,23?/m1/s1
InChIKeyOWHMUGWHDTZJCR-IOPVGQKGSA-N
MW499.56 g/mol
LogP4.12
Rot. Bonds5

About tert-butyl N-[(3R,5R)-1-[2-(6-cyanopyridazin-3-yl)oxy-4-(4-fluorophenyl)cyclopentyl]-5-fluoropiperidin-3-yl]carbamate

tert-butyl N-[(3R,5R)-1-[2-(6-cyanopyridazin-3-yl)oxy-4-(4-fluorophenyl)cyclopentyl]-5-fluoropiperidin-3-yl]carbamate (PubChem CID 151400124) has the molecular formula C26H31F2N5O3 and a molecular weight of 499.56 g/mol. Its IUPAC name is tert-butyl N-[(3R,5R)-1-[2-(6-cyanopyridazin-3-yl)oxy-4-(4-fluorophenyl)cyclopentyl]-5-fluoropiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5R)-1-[2-(6-cyanopyridazin-3-yl)oxy-4-(4-fluorophenyl)cyclopentyl]-5-fluoropiperidin-3-yl]carbamate
PubChem CID151400124
Molecular FormulaC26H31F2N5O3
Molecular Weight499.56 g/mol
Exact Mass499.24
IUPAC Nametert-butyl N-[(3R,5R)-1-[2-(6-cyanopyridazin-3-yl)oxy-4-(4-fluorophenyl)cyclopentyl]-5-fluoropiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](F)CN(C2CC(c3ccc(F)cc3)CC2Oc2ccc(C#N)nn2)C1
InChIInChI=1S/C26H31F2N5O3/c1-26(2,3)36-25(34)30-21-12-19(28)14-33(15-21)22-10-17(16-4-6-18(27)7-5-16)11-23(22)35-24-9-8-20(13-29)31-32-24/h4-9,17,19,21-23H,10-12,14-15H2,1-3H3,(H,30,34)/t17?,19-,21-,22?,23?/m1/s1
InChIKeyOWHMUGWHDTZJCR-IOPVGQKGSA-N
XLogP4.12
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US11274091, Example 22
CID 146240774
US11274091, Example 25
CID 146240802
US11274091, Example 28
CID 146240935
US11274091, Example 24
CID 146240992
[4-(4-fluorophenyl)-2-(5-fluoropyridazin-3-yl)oxycyclopentyl]-[(3R)-piperidin-3-yl]carbamic acid
CID 146240915
[(1R,2R,4R)-4-(4-fluorophenyl)-2-(5-fluoropyridazin-3-yl)oxycyclopentyl]-[(3R)-piperidin-3-yl]carbamic acid
CID 146240917
piperidin-3-yl N-[2-(5-chloropyridazin-3-yl)oxy-4-(4-fluorophenyl)cyclopentyl]carbamate
CID 146240927
[2-(6-cyano-4-methylpyridazin-3-yl)oxy-4-(4-fluorophenyl)cyclopentyl]-[(3R,5R)-5-fluoropiperidin-3-yl]carbamic acid
CID 146240979
[(1R,2R,4R)-2-(6-cyano-4-methylpyridazin-3-yl)oxy-4-(4-fluorophenyl)cyclopentyl]-[(3R,5R)-5-fluoropiperidin-3-yl]carbamic acid
CID 146240980
[(3R)-1-[4-(4-fluorophenyl)-2-pyridazin-3-yloxycyclopentyl]piperidin-3-yl]carbamic acid
CID 146240981
[1-[4-(4-Fluorophenyl)-2-pyridazin-3-yloxycyclopentyl]piperidin-3-yl]carbamic acid
CID 146240984
[1-[2-(6-Chloro-4-methylpyridazin-3-yl)oxy-4-(4-fluorophenyl)cyclopentyl]-5-fluoropiperidin-3-yl] carbamate
CID 146243577

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5R)-1-[2-(6-cyanopyridazin-3-yl)oxy-4-(4-fluorophenyl)cyclopentyl]-5-fluoropiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5R)-1-[2-(6-cyanopyridazin-3-yl)oxy-4-(4-fluorophenyl)cyclopentyl]-5-fluoropiperidin-3-yl]carbamate (CID 151400124) is tert-butyl N-[(3R,5R)-1-[2-(6-cyanopyridazin-3-yl)oxy-4-(4-fluorophenyl)cyclopentyl]-5-fluoropiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5R)-1-[2-(6-cyanopyridazin-3-yl)oxy-4-(4-fluorophenyl)cyclopentyl]-5-fluoropiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5R)-1-[2-(6-cyanopyridazin-3-yl)oxy-4-(4-fluorophenyl)cyclopentyl]-5-fluoropiperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C[C@@H](F)CN(C2CC(c3ccc(F)cc3)CC2Oc2ccc(C#N)nn2)C1.
What is the InChIKey of tert-butyl N-[(3R,5R)-1-[2-(6-cyanopyridazin-3-yl)oxy-4-(4-fluorophenyl)cyclopentyl]-5-fluoropiperidin-3-yl]carbamate?
The InChIKey is OWHMUGWHDTZJCR-IOPVGQKGSA-N. The full InChI is InChI=1S/C26H31F2N5O3/c1-26(2,3)36-25(34)30-21-12-19(28)14-33(15-21)22-10-17(16-4-6-18(27)7-5-16)11-23(22)35-24-9-8-20(13-29)31-32-24/h4-9,17,19,21-23H,10-12,14-15H2,1-3H3,(H,30,34)/t17?,19-,21-,22?,23?/m1/s1.
What are the key properties of tert-butyl N-[(3R,5R)-1-[2-(6-cyanopyridazin-3-yl)oxy-4-(4-fluorophenyl)cyclopentyl]-5-fluoropiperidin-3-yl]carbamate?
tert-butyl N-[(3R,5R)-1-[2-(6-cyanopyridazin-3-yl)oxy-4-(4-fluorophenyl)cyclopentyl]-5-fluoropiperidin-3-yl]carbamate has a molecular weight of 499.56 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5R)-1-[2-(6-cyanopyridazin-3-yl)oxy-4-(4-fluorophenyl)cyclopentyl]-5-fluoropiperidin-3-yl]carbamate is sourced from PubChem (CID 151400124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).