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

C59H55Cl2F7N10O5 — CID 161363137

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
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
InChIInChI=1S/C31H32ClF2N5O3.C28H23ClF5N5O2/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/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)
InChIKeyVPLMXEYBIAJHDP-UHFFFAOYSA-N
MW1188.05 g/mol
LogP12.88
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

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 (PubChem CID 161363137) has the molecular formula C59H55Cl2F7N10O5 and a molecular weight of 1188.05 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.

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
PubChem CID161363137
Molecular FormulaC59H55Cl2F7N10O5
Molecular Weight1188.05 g/mol
Exact Mass1186.36
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
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
InChIInChI=1S/C31H32ClF2N5O3.C28H23ClF5N5O2/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/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)
InChIKeyVPLMXEYBIAJHDP-UHFFFAOYSA-N
XLogP12.88
TPSA201.25 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001188.05
LogP ≤ 512.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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 with MolForge

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Related Compounds

tert-butyl 4-((1S,3R)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)cyclohexylcarbamoyl)-phenylcarbamate
CID 118025197
[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone
CID 11497866
[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 11527165
[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 11585000
[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)piperidin-1-yl]methanone
CID 11706962
tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamate
CID 23145862
[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 24738254
4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-piperidin-4-ylbenzamide
CID 24738255
4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 24738257
[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 44545513
[4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone
CID 57797684
[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 57797765

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?
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 (CID 161363137) 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.
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?
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 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.
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?
The InChIKey is VPLMXEYBIAJHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF2N5O3.C28H23ClF5N5O2/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/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).
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?
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 has a molecular weight of 1188.05 g/mol, XLogP of 12.88, 12 rotatable bonds, 6 hydrogen bond donors, and 11 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 is sourced from PubChem (CID 161363137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).