tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide;deuterioethane;2,2,2-trifluoroacetaldehyde

C63H62Cl2F10N10O6 — CID 161114262

IUPACtert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide;deuterioethane;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NC2CC(Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)CC(F)(F)C2)cc1.O=C(NC1CC(Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)CC(F)(F)C1)c1ccc(NC(=O)C(F)(F)F)cc1.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C31H32ClF2N5O3.C28H23ClF5N5O2.C2HF3O.C2H6/c1-30(2,3)42-29(41)38-20-11-8-19(9-12-20)27(40)36-21-14-22(16-31(33,34)15-21)37-28-35-17-25(32)26(39-28)24-13-10-18-6-4-5-7-23(18)24;29-22-14-35-26(39-23(22)21-10-7-15-3-1-2-4-20(15)21)38-19-11-18(12-27(30,31)13-19)36-24(40)16-5-8-17(9-6-16)37-25(41)28(32,33)34;3-2(4,5)1-6;1-2/h4-9,11-13,17,21-22H,10,14-16H2,1-3H3,(H,36,40)(H,38,41)(H,35,37,39);1-6,8-10,14,18-19H,7,11-13H2,(H,36,40)(H,37,41)(H,35,38,39);1H;1-2H3/i;;;1D
InChIKeyUKCKAKZLLRMTHA-PBJKEDEQSA-N
MW1317.15 g/mol
LogP14.65
Rot. Bonds12

About tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide;deuterioethane;2,2,2-trifluoroacetaldehyde

tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide;deuterioethane;2,2,2-trifluoroacetaldehyde (PubChem CID 161114262) has the molecular formula C63H62Cl2F10N10O6 and a molecular weight of 1317.15 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide;deuterioethane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide;deuterioethane;2,2,2-trifluoroacetaldehyde
PubChem CID161114262
Molecular FormulaC63H62Cl2F10N10O6
Molecular Weight1317.15 g/mol
Exact Mass1315.41
IUPAC Nametert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide;deuterioethane;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NC2CC(Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)CC(F)(F)C2)cc1.O=C(NC1CC(Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)CC(F)(F)C1)c1ccc(NC(=O)C(F)(F)F)cc1.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C31H32ClF2N5O3.C28H23ClF5N5O2.C2HF3O.C2H6/c1-30(2,3)42-29(41)38-20-11-8-19(9-12-20)27(40)36-21-14-22(16-31(33,34)15-21)37-28-35-17-25(32)26(39-28)24-13-10-18-6-4-5-7-23(18)24;29-22-14-35-26(39-23(22)21-10-7-15-3-1-2-4-20(15)21)38-19-11-18(12-27(30,31)13-19)36-24(40)16-5-8-17(9-6-16)37-25(41)28(32,33)34;3-2(4,5)1-6;1-2/h4-9,11-13,17,21-22H,10,14-16H2,1-3H3,(H,36,40)(H,38,41)(H,35,37,39);1-6,8-10,14,18-19H,7,11-13H2,(H,36,40)(H,37,41)(H,35,38,39);1H;1-2H3/i;;;1D
InChIKeyUKCKAKZLLRMTHA-PBJKEDEQSA-N
XLogP14.65
TPSA218.32 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001317.15
LogP ≤ 514.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide;deuterioethane;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

ethyl 4-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoyl]piperazine-1-carboxylate
CID 57797830
[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone
CID 57798055
N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 122534352
tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate
CID 122534368
N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 122534369
N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 122534373
tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate
CID 122534376
N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 122534377
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluorobenzamide
CID 122534382
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide
CID 122534384
tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate
CID 122534394
tert-butyl N-[4-[[(1S,3R)-3-[[5-fluoro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate
CID 122534397

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide;deuterioethane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide;deuterioethane;2,2,2-trifluoroacetaldehyde (CID 161114262) is tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide;deuterioethane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide;deuterioethane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide;deuterioethane;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)Nc1ccc(C(=O)NC2CC(Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)CC(F)(F)C2)cc1.O=C(NC1CC(Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)CC(F)(F)C1)c1ccc(NC(=O)C(F)(F)F)cc1.O=CC(F)(F)F.[2H]CC.
What is the InChIKey of tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide;deuterioethane;2,2,2-trifluoroacetaldehyde?
The InChIKey is UKCKAKZLLRMTHA-PBJKEDEQSA-N. The full InChI is InChI=1S/C31H32ClF2N5O3.C28H23ClF5N5O2.C2HF3O.C2H6/c1-30(2,3)42-29(41)38-20-11-8-19(9-12-20)27(40)36-21-14-22(16-31(33,34)15-21)37-28-35-17-25(32)26(39-28)24-13-10-18-6-4-5-7-23(18)24;29-22-14-35-26(39-23(22)21-10-7-15-3-1-2-4-20(15)21)38-19-11-18(12-27(30,31)13-19)36-24(40)16-5-8-17(9-6-16)37-25(41)28(32,33)34;3-2(4,5)1-6;1-2/h4-9,11-13,17,21-22H,10,14-16H2,1-3H3,(H,36,40)(H,38,41)(H,35,37,39);1-6,8-10,14,18-19H,7,11-13H2,(H,36,40)(H,37,41)(H,35,38,39);1H;1-2H3/i;;;1D.
What are the key properties of tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide;deuterioethane;2,2,2-trifluoroacetaldehyde?
tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide;deuterioethane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1317.15 g/mol, XLogP of 14.65, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide;deuterioethane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161114262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).