benzyl 4-oxopiperidine-1-carboxylate;2-cyclopropyl-N-[(2R)-1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;4-(trifluoromethyl)piperidin-4-ol

C41H53F6N7O7 — CID 158780379

IUPACbenzyl 4-oxopiperidine-1-carboxylate;2-cyclopropyl-N-[(2R)-1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;4-(trifluoromethyl)piperidin-4-ol
SMILESCC(C)(C)[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CCC(O)(C(F)(F)F)CC1.O=C1CCN(C(=O)OCc2ccccc2)CC1.OC1(C(F)(F)F)CCNCC1
InChIInChI=1S/C22H28F3N5O3.C13H15NO3.C6H10F3NO/c1-20(2,3)16(19(32)30-8-6-21(33,7-9-30)22(23,24)25)29-18(31)13-10-26-17-15(13)28-14(11-27-17)12-4-5-12;15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11;7-6(8,9)5(11)1-3-10-4-2-5/h10-12,16,33H,4-9H2,1-3H3,(H,26,27)(H,29,31);1-5H,6-10H2;10-11H,1-4H2/t16-;;/m0../s1
InChIKeyIQZOWDGLYQMYQL-SQKCAUCHSA-N
MW869.90 g/mol
LogP5.55
Rot. Bonds6

About benzyl 4-oxopiperidine-1-carboxylate;2-cyclopropyl-N-[(2R)-1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;4-(trifluoromethyl)piperidin-4-ol

benzyl 4-oxopiperidine-1-carboxylate;2-cyclopropyl-N-[(2R)-1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;4-(trifluoromethyl)piperidin-4-ol (PubChem CID 158780379) has the molecular formula C41H53F6N7O7 and a molecular weight of 869.90 g/mol. Its IUPAC name is benzyl 4-oxopiperidine-1-carboxylate;2-cyclopropyl-N-[(2R)-1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;4-(trifluoromethyl)piperidin-4-ol.

Molecular Properties

Compound Namebenzyl 4-oxopiperidine-1-carboxylate;2-cyclopropyl-N-[(2R)-1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;4-(trifluoromethyl)piperidin-4-ol
PubChem CID158780379
Molecular FormulaC41H53F6N7O7
Molecular Weight869.90 g/mol
Exact Mass869.39
IUPAC Namebenzyl 4-oxopiperidine-1-carboxylate;2-cyclopropyl-N-[(2R)-1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;4-(trifluoromethyl)piperidin-4-ol
SMILESCC(C)(C)[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CCC(O)(C(F)(F)F)CC1.O=C1CCN(C(=O)OCc2ccccc2)CC1.OC1(C(F)(F)F)CCNCC1
InChIInChI=1S/C22H28F3N5O3.C13H15NO3.C6H10F3NO/c1-20(2,3)16(19(32)30-8-6-21(33,7-9-30)22(23,24)25)29-18(31)13-10-26-17-15(13)28-14(11-27-17)12-4-5-12;15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11;7-6(8,9)5(11)1-3-10-4-2-5/h10-12,16,33H,4-9H2,1-3H3,(H,26,27)(H,29,31);1-5H,6-10H2;10-11H,1-4H2/t16-;;/m0../s1
InChIKeyIQZOWDGLYQMYQL-SQKCAUCHSA-N
XLogP5.55
TPSA190.08 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.90
LogP ≤ 55.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze benzyl 4-oxopiperidine-1-carboxylate;2-cyclopropyl-N-[(2R)-1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;4-(trifluoromethyl)piperidin-4-ol with MolForge

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Related Compounds

[2-Cyclopropyl-7-[[1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylcarbamoyl]cyclohexyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
CID 144993794
[3-acetyl-1-[2-[(1R,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-7-yl]methyl acetate
CID 146404721
6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid
CID 156739357
4-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid
CID 156739363
(1R,3S,5R)-2-(2-(3-acetyl-7-methyl-5-(2-methylpyr-imidin-5-yl)-1H-pyrrolo [2,3-c]pyridin-1-yl)acetyl)-N-(3-(methoxymethyl)-6-(trifluoromethyl)pyridin-2-yl)-5-methyl-2-azabicyclo [3.1.0]hexane-3-carbox-amide
CID 156837454
(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
(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
(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
1-[5-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 164900499

Frequently Asked Questions

What is the IUPAC name of benzyl 4-oxopiperidine-1-carboxylate;2-cyclopropyl-N-[(2R)-1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;4-(trifluoromethyl)piperidin-4-ol?
The IUPAC name of benzyl 4-oxopiperidine-1-carboxylate;2-cyclopropyl-N-[(2R)-1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;4-(trifluoromethyl)piperidin-4-ol (CID 158780379) is benzyl 4-oxopiperidine-1-carboxylate;2-cyclopropyl-N-[(2R)-1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;4-(trifluoromethyl)piperidin-4-ol.
What is the SMILES notation for benzyl 4-oxopiperidine-1-carboxylate;2-cyclopropyl-N-[(2R)-1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;4-(trifluoromethyl)piperidin-4-ol?
The canonical SMILES for benzyl 4-oxopiperidine-1-carboxylate;2-cyclopropyl-N-[(2R)-1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;4-(trifluoromethyl)piperidin-4-ol is CC(C)(C)[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CCC(O)(C(F)(F)F)CC1.O=C1CCN(C(=O)OCc2ccccc2)CC1.OC1(C(F)(F)F)CCNCC1.
What is the InChIKey of benzyl 4-oxopiperidine-1-carboxylate;2-cyclopropyl-N-[(2R)-1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;4-(trifluoromethyl)piperidin-4-ol?
The InChIKey is IQZOWDGLYQMYQL-SQKCAUCHSA-N. The full InChI is InChI=1S/C22H28F3N5O3.C13H15NO3.C6H10F3NO/c1-20(2,3)16(19(32)30-8-6-21(33,7-9-30)22(23,24)25)29-18(31)13-10-26-17-15(13)28-14(11-27-17)12-4-5-12;15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11;7-6(8,9)5(11)1-3-10-4-2-5/h10-12,16,33H,4-9H2,1-3H3,(H,26,27)(H,29,31);1-5H,6-10H2;10-11H,1-4H2/t16-;;/m0../s1.
What are the key properties of benzyl 4-oxopiperidine-1-carboxylate;2-cyclopropyl-N-[(2R)-1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;4-(trifluoromethyl)piperidin-4-ol?
benzyl 4-oxopiperidine-1-carboxylate;2-cyclopropyl-N-[(2R)-1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;4-(trifluoromethyl)piperidin-4-ol has a molecular weight of 869.90 g/mol, XLogP of 5.55, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-oxopiperidine-1-carboxylate;2-cyclopropyl-N-[(2R)-1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;4-(trifluoromethyl)piperidin-4-ol is sourced from PubChem (CID 158780379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).