[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C42H42F4N8O5 — CID 161169450

IUPAC[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1c[nH]c2ncncc12.COC(=O)c1cn(Cc2ccc(C3CC4C(C3)C4(F)F)nc2C)c2ncncc12.Cc1nc(C2CC3C(C2)C3(F)F)ccc1CO
InChIInChI=1S/C21H20F2N4O2.C13H15F2NO.C8H7N3O2/c1-11-12(3-4-18(26-11)13-5-16-17(6-13)21(16,22)23)8-27-9-15(20(28)29-2)14-7-24-10-25-19(14)27;1-7-8(6-17)2-3-12(16-7)9-4-10-11(5-9)13(10,14)15;1-13-8(12)6-3-10-7-5(6)2-9-4-11-7/h3-4,7,9-10,13,16-17H,5-6,8H2,1-2H3;2-3,9-11,17H,4-6H2,1H3;2-4H,1H3,(H,9,10,11)
InChIKeyUQZGSRMJIKBBEZ-UHFFFAOYSA-N
MW814.84 g/mol
LogP7.11
Rot. Bonds7

About [6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 161169450) has the molecular formula C42H42F4N8O5 and a molecular weight of 814.84 g/mol. Its IUPAC name is [6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID161169450
Molecular FormulaC42H42F4N8O5
Molecular Weight814.84 g/mol
Exact Mass814.32
IUPAC Name[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1c[nH]c2ncncc12.COC(=O)c1cn(Cc2ccc(C3CC4C(C3)C4(F)F)nc2C)c2ncncc12.Cc1nc(C2CC3C(C2)C3(F)F)ccc1CO
InChIInChI=1S/C21H20F2N4O2.C13H15F2NO.C8H7N3O2/c1-11-12(3-4-18(26-11)13-5-16-17(6-13)21(16,22)23)8-27-9-15(20(28)29-2)14-7-24-10-25-19(14)27;1-7-8(6-17)2-3-12(16-7)9-4-10-11(5-9)13(10,14)15;1-13-8(12)6-3-10-7-5(6)2-9-4-11-7/h3-4,7,9-10,13,16-17H,5-6,8H2,1-2H3;2-3,9-11,17H,4-6H2,1H3;2-4H,1H3,(H,9,10,11)
InChIKeyUQZGSRMJIKBBEZ-UHFFFAOYSA-N
XLogP7.11
TPSA170.89 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.84
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate with MolForge

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Related Compounds

(1R)-2,2-difluorocyclopropane-1-carboxylic acid;ethane;ethyl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 157118152
(1S)-2,2-difluorocyclopropane-1-carboxylic acid;ethyl 4-[[(3R)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 159226976
(1S)-2,2-difluorocyclopropane-1-carboxylic acid;ethane;ethyl 4-[[(3R)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 159331565
(1R)-2,2-difluorocyclopropane-1-carboxylic acid;ethyl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane
CID 160126044
[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;methyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrole-3-carboxylate;methyl 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1H-pyrrole-3-carboxylate
CID 160166443
(1S)-2,2-difluorocyclopropane-1-carboxylic acid;ethyl 4-[[(3R)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane
CID 161128665
[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 161234782
[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrrole-3-carboxylate;methyl 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-1H-pyrrole-3-carboxylate
CID 161855896
(1R)-2,2-difluorocyclopropane-1-carboxylic acid;ethyl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 161904199
Methyl 11-benzyl-13-[[3-[[3-[[13-[2-(diethylamino)ethyl-ethylamino]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]phenyl]methyl-methylamino]-2-methylpropyl]amino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
CID 123140469
2-[[1-(Cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid;methyl 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylate
CID 157056208
5-Cyclopropyl-2-[[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]pyridine-3-carboxylate
CID 157955326

Frequently Asked Questions

What is the IUPAC name of [6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of [6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 161169450) is [6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for [6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for [6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is COC(=O)c1c[nH]c2ncncc12.COC(=O)c1cn(Cc2ccc(C3CC4C(C3)C4(F)F)nc2C)c2ncncc12.Cc1nc(C2CC3C(C2)C3(F)F)ccc1CO.
What is the InChIKey of [6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is UQZGSRMJIKBBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2.C13H15F2NO.C8H7N3O2/c1-11-12(3-4-18(26-11)13-5-16-17(6-13)21(16,22)23)8-27-9-15(20(28)29-2)14-7-24-10-25-19(14)27;1-7-8(6-17)2-3-12(16-7)9-4-10-11(5-9)13(10,14)15;1-13-8(12)6-3-10-7-5(6)2-9-4-11-7/h3-4,7,9-10,13,16-17H,5-6,8H2,1-2H3;2-3,9-11,17H,4-6H2,1H3;2-4H,1H3,(H,9,10,11).
What are the key properties of [6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 814.84 g/mol, XLogP of 7.11, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 161169450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).