methyl 2-[(1R,5S)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate

C19H22F4N4O2 — CID 163710927

IUPACmethyl 2-[(1R,5S)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)CC1[C@H]2CN(c3nc(N4CC(F)(F)C4C)nc4c3CCC4(F)F)C[C@@H]12
InChIInChI=1S/C19H22F4N4O2/c1-9-19(22,23)8-27(9)17-24-15-10(3-4-18(15,20)21)16(25-17)26-6-12-11(13(12)7-26)5-14(28)29-2/h9,11-13H,3-8H2,1-2H3/t9?,11?,12-,13+
InChIKeyKJDNEFDYPYJEGK-VXQVPQEFSA-N
MW414.40 g/mol
LogP2.60
Rot. Bonds4

About methyl 2-[(1R,5S)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate

methyl 2-[(1R,5S)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate (PubChem CID 163710927) has the molecular formula C19H22F4N4O2 and a molecular weight of 414.40 g/mol. Its IUPAC name is methyl 2-[(1R,5S)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,5S)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
PubChem CID163710927
Molecular FormulaC19H22F4N4O2
Molecular Weight414.40 g/mol
Exact Mass414.17
IUPAC Namemethyl 2-[(1R,5S)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)CC1[C@H]2CN(c3nc(N4CC(F)(F)C4C)nc4c3CCC4(F)F)C[C@@H]12
InChIInChI=1S/C19H22F4N4O2/c1-9-19(22,23)8-27(9)17-24-15-10(3-4-18(15,20)21)16(25-17)26-6-12-11(13(12)7-26)5-14(28)29-2/h9,11-13H,3-8H2,1-2H3/t9?,11?,12-,13+
InChIKeyKJDNEFDYPYJEGK-VXQVPQEFSA-N
XLogP2.60
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(1R,5S)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate with MolForge

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Related Compounds

methyl 2-(rel-(1R,5S,6r)-3-(2-((S)-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl)acetate
CID 129303147
US10174007, Example 8
CID 129278500
US10174007, Example 7
CID 129278774
US11634410, Example 26
CID 129309721
US11634410, Example 44
CID 129309787
US11634410, Example 45
CID 129309799
US11634410, Example 41
CID 129309858
US11634410, Example 33
CID 129309859
US10174007, Example 42
CID 129309861
US10174007, Example 43
CID 138374780
US10988463, Example 42
CID 142773158
US10988463, Example 41
CID 142773173

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,5S)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The IUPAC name of methyl 2-[(1R,5S)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate (CID 163710927) is methyl 2-[(1R,5S)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,5S)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The canonical SMILES for methyl 2-[(1R,5S)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate is COC(=O)CC1[C@H]2CN(c3nc(N4CC(F)(F)C4C)nc4c3CCC4(F)F)C[C@@H]12.
What is the InChIKey of methyl 2-[(1R,5S)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The InChIKey is KJDNEFDYPYJEGK-VXQVPQEFSA-N. The full InChI is InChI=1S/C19H22F4N4O2/c1-9-19(22,23)8-27(9)17-24-15-10(3-4-18(15,20)21)16(25-17)26-6-12-11(13(12)7-26)5-14(28)29-2/h9,11-13H,3-8H2,1-2H3/t9?,11?,12-,13+.
What are the key properties of methyl 2-[(1R,5S)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
methyl 2-[(1R,5S)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate has a molecular weight of 414.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,5S)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate is sourced from PubChem (CID 163710927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).