tert-butyl N-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]carbamate;tert-butyl N-[4-[(4-chlorophenyl)methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;molecular hydrogen

C56H75ClF4N10O7 — CID 176577841

IUPACtert-butyl N-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]carbamate;tert-butyl N-[4-[(4-chlorophenyl)methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;molecular hydrogen
SMILESCC(C)(C)OC(=O)NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.CCN1CCN(C(=O)CCCCCN(Cc2cc(N)ccc2OCc2ccc(F)c(C(F)(F)F)c2)C(=O)OC(C)(C)C)CC1.[H][H]
InChIInChI=1S/C32H44F4N4O4.C24H29ClN6O3.H2/c1-5-38-15-17-39(18-16-38)29(41)9-7-6-8-14-40(30(42)44-31(2,3)4)21-24-20-25(37)11-13-28(24)43-22-23-10-12-27(33)26(19-23)32(34,35)36;1-23(2,3)34-22(33)30-24(21(32)27-14-16-4-6-17(25)7-5-16)9-12-31(13-10-24)20-18-8-11-26-19(18)28-15-29-20;/h10-13,19-20H,5-9,14-18,21-22,37H2,1-4H3;4-8,11,15H,9-10,12-14H2,1-3H3,(H,27,32)(H,30,33)(H,26,28,29);1H
InChIKeyDRZAVCUXUCRLHI-UHFFFAOYSA-N
MW1111.72 g/mol
LogP10.50
Rot. Bonds17

About tert-butyl N-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]carbamate;tert-butyl N-[4-[(4-chlorophenyl)methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;molecular hydrogen

tert-butyl N-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]carbamate;tert-butyl N-[4-[(4-chlorophenyl)methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;molecular hydrogen (PubChem CID 176577841) has the molecular formula C56H75ClF4N10O7 and a molecular weight of 1111.72 g/mol. Its IUPAC name is tert-butyl N-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]carbamate;tert-butyl N-[4-[(4-chlorophenyl)methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl N-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]carbamate;tert-butyl N-[4-[(4-chlorophenyl)methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;molecular hydrogen
PubChem CID176577841
Molecular FormulaC56H75ClF4N10O7
Molecular Weight1111.72 g/mol
Exact Mass1110.54
IUPAC Nametert-butyl N-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]carbamate;tert-butyl N-[4-[(4-chlorophenyl)methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;molecular hydrogen
SMILESCC(C)(C)OC(=O)NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.CCN1CCN(C(=O)CCCCCN(Cc2cc(N)ccc2OCc2ccc(F)c(C(F)(F)F)c2)C(=O)OC(C)(C)C)CC1.[H][H]
InChIInChI=1S/C32H44F4N4O4.C24H29ClN6O3.H2/c1-5-38-15-17-39(18-16-38)29(41)9-7-6-8-14-40(30(42)44-31(2,3)4)21-24-20-25(37)11-13-28(24)43-22-23-10-12-27(33)26(19-23)32(34,35)36;1-23(2,3)34-22(33)30-24(21(32)27-14-16-4-6-17(25)7-5-16)9-12-31(13-10-24)20-18-8-11-26-19(18)28-15-29-20;/h10-13,19-20H,5-9,14-18,21-22,37H2,1-4H3;4-8,11,15H,9-10,12-14H2,1-3H3,(H,27,32)(H,30,33)(H,26,28,29);1H
InChIKeyDRZAVCUXUCRLHI-UHFFFAOYSA-N
XLogP10.50
TPSA200.58 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.72
LogP ≤ 510.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]carbamate;tert-butyl N-[4-[(4-chlorophenyl)methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]carbamate;tert-butyl N-[4-[(4-chlorophenyl)methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;molecular hydrogen?
The IUPAC name of tert-butyl N-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]carbamate;tert-butyl N-[4-[(4-chlorophenyl)methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;molecular hydrogen (CID 176577841) is tert-butyl N-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]carbamate;tert-butyl N-[4-[(4-chlorophenyl)methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;molecular hydrogen.
What is the SMILES notation for tert-butyl N-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]carbamate;tert-butyl N-[4-[(4-chlorophenyl)methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;molecular hydrogen?
The canonical SMILES for tert-butyl N-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]carbamate;tert-butyl N-[4-[(4-chlorophenyl)methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;molecular hydrogen is CC(C)(C)OC(=O)NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.CCN1CCN(C(=O)CCCCCN(Cc2cc(N)ccc2OCc2ccc(F)c(C(F)(F)F)c2)C(=O)OC(C)(C)C)CC1.[H][H].
What is the InChIKey of tert-butyl N-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]carbamate;tert-butyl N-[4-[(4-chlorophenyl)methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;molecular hydrogen?
The InChIKey is DRZAVCUXUCRLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F4N4O4.C24H29ClN6O3.H2/c1-5-38-15-17-39(18-16-38)29(41)9-7-6-8-14-40(30(42)44-31(2,3)4)21-24-20-25(37)11-13-28(24)43-22-23-10-12-27(33)26(19-23)32(34,35)36;1-23(2,3)34-22(33)30-24(21(32)27-14-16-4-6-17(25)7-5-16)9-12-31(13-10-24)20-18-8-11-26-19(18)28-15-29-20;/h10-13,19-20H,5-9,14-18,21-22,37H2,1-4H3;4-8,11,15H,9-10,12-14H2,1-3H3,(H,27,32)(H,30,33)(H,26,28,29);1H.
What are the key properties of tert-butyl N-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]carbamate;tert-butyl N-[4-[(4-chlorophenyl)methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;molecular hydrogen?
tert-butyl N-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]carbamate;tert-butyl N-[4-[(4-chlorophenyl)methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;molecular hydrogen has a molecular weight of 1111.72 g/mol, XLogP of 10.50, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]carbamate;tert-butyl N-[4-[(4-chlorophenyl)methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;molecular hydrogen is sourced from PubChem (CID 176577841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).