N-[1-[4-[4-[4-[[2-[[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-6-(trifluoromethyl)quinazolin-8-yl]-2-oxopyrrolidin-1-yl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

C49H58F6N12O4 — CID 123151122

IUPACN-[1-[4-[4-[4-[[2-[[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-6-(trifluoromethyl)quinazolin-8-yl]-2-oxopyrrolidin-1-yl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESCN1C(=O)CCC1C1CCC(N2CC(NC(=O)CNc3ncnc4c(C5CC(=O)N(C6CCC(N7CC(NC(=O)CNc8ncnc9ccc(C(F)(F)F)cc89)C7)CC6)C5)cc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C49H58F6N12O4/c1-64-40(12-13-43(64)70)27-2-5-33(6-3-27)65-21-31(22-65)63-42(69)19-57-47-38-17-30(49(53,54)55)16-36(45(38)59-26-61-47)28-14-44(71)67(20-28)35-9-7-34(8-10-35)66-23-32(24-66)62-41(68)18-56-46-37-15-29(48(50,51)52)4-11-39(37)58-25-60-46/h4,11,15-17,25-28,31-35,40H,2-3,5-10,12-14,18-24H2,1H3,(H,62,68)(H,63,69)(H,56,58,60)(H,57,59,61)
InChIKeyCTSXPTKAKLRVRX-UHFFFAOYSA-N
MW993.07 g/mol
LogP5.54
Rot. Bonds13

About N-[1-[4-[4-[4-[[2-[[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-6-(trifluoromethyl)quinazolin-8-yl]-2-oxopyrrolidin-1-yl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

N-[1-[4-[4-[4-[[2-[[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-6-(trifluoromethyl)quinazolin-8-yl]-2-oxopyrrolidin-1-yl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (PubChem CID 123151122) has the molecular formula C49H58F6N12O4 and a molecular weight of 993.07 g/mol. Its IUPAC name is N-[1-[4-[4-[4-[[2-[[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-6-(trifluoromethyl)quinazolin-8-yl]-2-oxopyrrolidin-1-yl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-[4-[4-[[2-[[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-6-(trifluoromethyl)quinazolin-8-yl]-2-oxopyrrolidin-1-yl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
PubChem CID123151122
Molecular FormulaC49H58F6N12O4
Molecular Weight993.07 g/mol
Exact Mass992.46
IUPAC NameN-[1-[4-[4-[4-[[2-[[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-6-(trifluoromethyl)quinazolin-8-yl]-2-oxopyrrolidin-1-yl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESCN1C(=O)CCC1C1CCC(N2CC(NC(=O)CNc3ncnc4c(C5CC(=O)N(C6CCC(N7CC(NC(=O)CNc8ncnc9ccc(C(F)(F)F)cc89)C7)CC6)C5)cc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C49H58F6N12O4/c1-64-40(12-13-43(64)70)27-2-5-33(6-3-27)65-21-31(22-65)63-42(69)19-57-47-38-17-30(49(53,54)55)16-36(45(38)59-26-61-47)28-14-44(71)67(20-28)35-9-7-34(8-10-35)66-23-32(24-66)62-41(68)18-56-46-37-15-29(48(50,51)52)4-11-39(37)58-25-60-46/h4,11,15-17,25-28,31-35,40H,2-3,5-10,12-14,18-24H2,1H3,(H,62,68)(H,63,69)(H,56,58,60)(H,57,59,61)
InChIKeyCTSXPTKAKLRVRX-UHFFFAOYSA-N
XLogP5.54
TPSA180.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.07
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[1-[4-[4-[4-[[2-[[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-6-(trifluoromethyl)quinazolin-8-yl]-2-oxopyrrolidin-1-yl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide with MolForge

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Related Compounds

Bms-681
CID 68764898
(s)-1-((1s,2s,4r)-2-Isopropyl-4-(isopropyl(methyl)amino)cyclohexyl)-3-(6-(trifluoromethyl)quinazolin-4-ylamino)pyrrolidin-2-one
CID 16064151
(S)-1-((1S,2R,4R)-2-ethyl-4-(isopropyl(methyl)amino)-cyclohexyl)-3-(6-(trifluoromethyl)quinazolin-4-ylamino)pyrrolidin-2-one
CID 68764925
N-[1-(4-phenylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54769305
(3S)-1-[(1S,2R,4R)-2-methyl-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
CID 68768752
(2S)-1-(quinazoline-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(quinazoline-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 76321691
N-ethyl-4-(3-(2-((6-(trifluoromethyl)quinazolin-4-yl)amino)acetamido)azetidin-1-yl)cyclohexanecarboxamide
CID 54769306
N-[1-[4-(pyrrolidine-1-carbonyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54769309
N,N-dimethyl-4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide
CID 54769532
N-[1-[4-(5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54769958
N-[1-[4-(6-oxopiperidin-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54770170
N-[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54771066

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[4-[4-[[2-[[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-6-(trifluoromethyl)quinazolin-8-yl]-2-oxopyrrolidin-1-yl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The IUPAC name of N-[1-[4-[4-[4-[[2-[[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-6-(trifluoromethyl)quinazolin-8-yl]-2-oxopyrrolidin-1-yl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (CID 123151122) is N-[1-[4-[4-[4-[[2-[[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-6-(trifluoromethyl)quinazolin-8-yl]-2-oxopyrrolidin-1-yl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-[4-[4-[[2-[[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-6-(trifluoromethyl)quinazolin-8-yl]-2-oxopyrrolidin-1-yl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-[4-[4-[[2-[[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-6-(trifluoromethyl)quinazolin-8-yl]-2-oxopyrrolidin-1-yl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is CN1C(=O)CCC1C1CCC(N2CC(NC(=O)CNc3ncnc4c(C5CC(=O)N(C6CCC(N7CC(NC(=O)CNc8ncnc9ccc(C(F)(F)F)cc89)C7)CC6)C5)cc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of N-[1-[4-[4-[4-[[2-[[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-6-(trifluoromethyl)quinazolin-8-yl]-2-oxopyrrolidin-1-yl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The InChIKey is CTSXPTKAKLRVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58F6N12O4/c1-64-40(12-13-43(64)70)27-2-5-33(6-3-27)65-21-31(22-65)63-42(69)19-57-47-38-17-30(49(53,54)55)16-36(45(38)59-26-61-47)28-14-44(71)67(20-28)35-9-7-34(8-10-35)66-23-32(24-66)62-41(68)18-56-46-37-15-29(48(50,51)52)4-11-39(37)58-25-60-46/h4,11,15-17,25-28,31-35,40H,2-3,5-10,12-14,18-24H2,1H3,(H,62,68)(H,63,69)(H,56,58,60)(H,57,59,61).
What are the key properties of N-[1-[4-[4-[4-[[2-[[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-6-(trifluoromethyl)quinazolin-8-yl]-2-oxopyrrolidin-1-yl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
N-[1-[4-[4-[4-[[2-[[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-6-(trifluoromethyl)quinazolin-8-yl]-2-oxopyrrolidin-1-yl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide has a molecular weight of 993.07 g/mol, XLogP of 5.54, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[4-[4-[[2-[[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-6-(trifluoromethyl)quinazolin-8-yl]-2-oxopyrrolidin-1-yl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is sourced from PubChem (CID 123151122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).