3-(bromomethyl)-1,1-difluorocyclobutane;tert-butyl 4-cyano-4-[(3,3-difluorocyclobutyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(3,3-difluorocyclobutyl)methyl]piperidine-4-carbonitrile;4-[(3,3-difluorocyclobutyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid

C79H113BrF8N14O7 — CID 167602943

IUPAC3-(bromomethyl)-1,1-difluorocyclobutane;tert-butyl 4-cyano-4-[(3,3-difluorocyclobutyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(3,3-difluorocyclobutyl)methyl]piperidine-4-carbonitrile;4-[(3,3-difluorocyclobutyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid
SMILESC.C.C.C.C.CC(C)(C)OC(=O)N1CCC(C#N)(CC2CC(F)(F)C2)CC1.CC(C)(C)OC(=O)N1CCC(C#N)CC1.FC1(F)CC(CBr)C1.N#CC1(CC2CC(F)(F)C2)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.N#CC1(CC2CC(F)(F)C2)CCNCC1.O=C(O)c1cccnc1-c1ccncn1
InChIInChI=1S/C21H21F2N5O.C16H24F2N2O2.C11H16F2N2.C11H18N2O2.C10H7N3O2.C5H7BrF2.5CH4/c22-21(23)11-15(12-21)10-20(13-24)4-8-28(9-5-20)19(29)16-2-1-6-26-18(16)17-3-7-25-14-27-17;1-14(2,3)22-13(21)20-6-4-15(11-19,5-7-20)8-12-9-16(17,18)10-12;12-11(13)6-9(7-11)5-10(8-14)1-3-15-4-2-10;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;14-10(15)7-2-1-4-12-9(7)8-3-5-11-6-13-8;6-3-4-1-5(7,8)2-4;;;;;/h1-3,6-7,14-15H,4-5,8-12H2;12H,4-10H2,1-3H3;9,15H,1-7H2;9H,4-7H2,1-3H3;1-6H,(H,14,15);4H,1-3H2;5*1H4
InChIKeyJZEWMRYDRCLWNJ-UHFFFAOYSA-N
MW1602.75 g/mol
LogP19.00
Rot. Bonds11

About 3-(bromomethyl)-1,1-difluorocyclobutane;tert-butyl 4-cyano-4-[(3,3-difluorocyclobutyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(3,3-difluorocyclobutyl)methyl]piperidine-4-carbonitrile;4-[(3,3-difluorocyclobutyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid

3-(bromomethyl)-1,1-difluorocyclobutane;tert-butyl 4-cyano-4-[(3,3-difluorocyclobutyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(3,3-difluorocyclobutyl)methyl]piperidine-4-carbonitrile;4-[(3,3-difluorocyclobutyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid (PubChem CID 167602943) has the molecular formula C79H113BrF8N14O7 and a molecular weight of 1602.75 g/mol. Its IUPAC name is 3-(bromomethyl)-1,1-difluorocyclobutane;tert-butyl 4-cyano-4-[(3,3-difluorocyclobutyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(3,3-difluorocyclobutyl)methyl]piperidine-4-carbonitrile;4-[(3,3-difluorocyclobutyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name3-(bromomethyl)-1,1-difluorocyclobutane;tert-butyl 4-cyano-4-[(3,3-difluorocyclobutyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(3,3-difluorocyclobutyl)methyl]piperidine-4-carbonitrile;4-[(3,3-difluorocyclobutyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid
PubChem CID167602943
Molecular FormulaC79H113BrF8N14O7
Molecular Weight1602.75 g/mol
Exact Mass1600.80
IUPAC Name3-(bromomethyl)-1,1-difluorocyclobutane;tert-butyl 4-cyano-4-[(3,3-difluorocyclobutyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(3,3-difluorocyclobutyl)methyl]piperidine-4-carbonitrile;4-[(3,3-difluorocyclobutyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid
SMILESC.C.C.C.C.CC(C)(C)OC(=O)N1CCC(C#N)(CC2CC(F)(F)C2)CC1.CC(C)(C)OC(=O)N1CCC(C#N)CC1.FC1(F)CC(CBr)C1.N#CC1(CC2CC(F)(F)C2)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.N#CC1(CC2CC(F)(F)C2)CCNCC1.O=C(O)c1cccnc1-c1ccncn1
InChIInChI=1S/C21H21F2N5O.C16H24F2N2O2.C11H16F2N2.C11H18N2O2.C10H7N3O2.C5H7BrF2.5CH4/c22-21(23)11-15(12-21)10-20(13-24)4-8-28(9-5-20)19(29)16-2-1-6-26-18(16)17-3-7-25-14-27-17;1-14(2,3)22-13(21)20-6-4-15(11-19,5-7-20)8-12-9-16(17,18)10-12;12-11(13)6-9(7-11)5-10(8-14)1-3-15-4-2-10;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;14-10(15)7-2-1-4-12-9(7)8-3-5-11-6-13-8;6-3-4-1-5(7,8)2-4;;;;;/h1-3,6-7,14-15H,4-5,8-12H2;12H,4-10H2,1-3H3;9,15H,1-7H2;9H,4-7H2,1-3H3;1-6H,(H,14,15);4H,1-3H2;5*1H4
InChIKeyJZEWMRYDRCLWNJ-UHFFFAOYSA-N
XLogP19.00
TPSA301.22 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001602.75
LogP ≤ 519.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-(bromomethyl)-1,1-difluorocyclobutane;tert-butyl 4-cyano-4-[(3,3-difluorocyclobutyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(3,3-difluorocyclobutyl)methyl]piperidine-4-carbonitrile;4-[(3,3-difluorocyclobutyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1,1-difluorocyclobutane;tert-butyl 4-cyano-4-[(3,3-difluorocyclobutyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(3,3-difluorocyclobutyl)methyl]piperidine-4-carbonitrile;4-[(3,3-difluorocyclobutyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid?
The IUPAC name of 3-(bromomethyl)-1,1-difluorocyclobutane;tert-butyl 4-cyano-4-[(3,3-difluorocyclobutyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(3,3-difluorocyclobutyl)methyl]piperidine-4-carbonitrile;4-[(3,3-difluorocyclobutyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid (CID 167602943) is 3-(bromomethyl)-1,1-difluorocyclobutane;tert-butyl 4-cyano-4-[(3,3-difluorocyclobutyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(3,3-difluorocyclobutyl)methyl]piperidine-4-carbonitrile;4-[(3,3-difluorocyclobutyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 3-(bromomethyl)-1,1-difluorocyclobutane;tert-butyl 4-cyano-4-[(3,3-difluorocyclobutyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(3,3-difluorocyclobutyl)methyl]piperidine-4-carbonitrile;4-[(3,3-difluorocyclobutyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid?
The canonical SMILES for 3-(bromomethyl)-1,1-difluorocyclobutane;tert-butyl 4-cyano-4-[(3,3-difluorocyclobutyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(3,3-difluorocyclobutyl)methyl]piperidine-4-carbonitrile;4-[(3,3-difluorocyclobutyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid is C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(C#N)(CC2CC(F)(F)C2)CC1.CC(C)(C)OC(=O)N1CCC(C#N)CC1.FC1(F)CC(CBr)C1.N#CC1(CC2CC(F)(F)C2)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.N#CC1(CC2CC(F)(F)C2)CCNCC1.O=C(O)c1cccnc1-c1ccncn1.
What is the InChIKey of 3-(bromomethyl)-1,1-difluorocyclobutane;tert-butyl 4-cyano-4-[(3,3-difluorocyclobutyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(3,3-difluorocyclobutyl)methyl]piperidine-4-carbonitrile;4-[(3,3-difluorocyclobutyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid?
The InChIKey is JZEWMRYDRCLWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O.C16H24F2N2O2.C11H16F2N2.C11H18N2O2.C10H7N3O2.C5H7BrF2.5CH4/c22-21(23)11-15(12-21)10-20(13-24)4-8-28(9-5-20)19(29)16-2-1-6-26-18(16)17-3-7-25-14-27-17;1-14(2,3)22-13(21)20-6-4-15(11-19,5-7-20)8-12-9-16(17,18)10-12;12-11(13)6-9(7-11)5-10(8-14)1-3-15-4-2-10;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;14-10(15)7-2-1-4-12-9(7)8-3-5-11-6-13-8;6-3-4-1-5(7,8)2-4;;;;;/h1-3,6-7,14-15H,4-5,8-12H2;12H,4-10H2,1-3H3;9,15H,1-7H2;9H,4-7H2,1-3H3;1-6H,(H,14,15);4H,1-3H2;5*1H4.
What are the key properties of 3-(bromomethyl)-1,1-difluorocyclobutane;tert-butyl 4-cyano-4-[(3,3-difluorocyclobutyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(3,3-difluorocyclobutyl)methyl]piperidine-4-carbonitrile;4-[(3,3-difluorocyclobutyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid?
3-(bromomethyl)-1,1-difluorocyclobutane;tert-butyl 4-cyano-4-[(3,3-difluorocyclobutyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(3,3-difluorocyclobutyl)methyl]piperidine-4-carbonitrile;4-[(3,3-difluorocyclobutyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid has a molecular weight of 1602.75 g/mol, XLogP of 19.00, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1,1-difluorocyclobutane;tert-butyl 4-cyano-4-[(3,3-difluorocyclobutyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(3,3-difluorocyclobutyl)methyl]piperidine-4-carbonitrile;4-[(3,3-difluorocyclobutyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 167602943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).