N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde

C73H72Cl2F6N12O10S2 — CID 158766265

IUPACN-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCCC(CNc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1.O=C(c1ccc(NC(=O)C(F)(F)F)cc1)N1CCCC(CNc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C36H37ClN6O5S.C33H28ClF3N6O4S.C2HF3O.C2H6/c1-36(2,3)48-35(45)40-26-17-15-25(16-18-26)33(44)42-19-9-10-24(22-42)20-38-34-39-21-30(37)32(41-34)29-23-43(31-14-8-7-13-28(29)31)49(46,47)27-11-5-4-6-12-27;34-27-18-39-32(41-29(27)26-20-43(28-11-5-4-10-25(26)28)48(46,47)24-8-2-1-3-9-24)38-17-21-7-6-16-42(19-21)30(44)22-12-14-23(15-13-22)40-31(45)33(35,36)37;3-2(4,5)1-6;1-2/h4-8,11-18,21,23-24H,9-10,19-20,22H2,1-3H3,(H,40,45)(H,38,39,41);1-5,8-15,18,20-21H,6-7,16-17,19H2,(H,40,45)(H,38,39,41);1H;1-2H3/i;;;1D
InChIKeyIPHKSHMINCPNSD-PBJKEDEQSA-N
MW1527.49 g/mol
LogP15.53
Rot. Bonds16

About N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde

N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde (PubChem CID 158766265) has the molecular formula C73H72Cl2F6N12O10S2 and a molecular weight of 1527.49 g/mol. Its IUPAC name is N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound NameN-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde
PubChem CID158766265
Molecular FormulaC73H72Cl2F6N12O10S2
Molecular Weight1527.49 g/mol
Exact Mass1525.43
IUPAC NameN-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCCC(CNc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1.O=C(c1ccc(NC(=O)C(F)(F)F)cc1)N1CCCC(CNc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C36H37ClN6O5S.C33H28ClF3N6O4S.C2HF3O.C2H6/c1-36(2,3)48-35(45)40-26-17-15-25(16-18-26)33(44)42-19-9-10-24(22-42)20-38-34-39-21-30(37)32(41-34)29-23-43(31-14-8-7-13-28(29)31)49(46,47)27-11-5-4-6-12-27;34-27-18-39-32(41-29(27)26-20-43(28-11-5-4-10-25(26)28)48(46,47)24-8-2-1-3-9-24)38-17-21-7-6-16-42(19-21)30(44)22-12-14-23(15-13-22)40-31(45)33(35,36)37;3-2(4,5)1-6;1-2/h4-8,11-18,21,23-24H,9-10,19-20,22H2,1-3H3,(H,40,45)(H,38,39,41);1-5,8-15,18,20-21H,6-7,16-17,19H2,(H,40,45)(H,38,39,41);1H;1-2H3/i;;;1D
InChIKeyIPHKSHMINCPNSD-PBJKEDEQSA-N
XLogP15.53
TPSA278.88 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001527.49
LogP ≤ 515.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

(R,E)-N-(4-(3-((5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide
CID 118025506
(4-amino-2-fluorophenyl)(4-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)methanone
CID 118025094
[4-[[3-[[4-[1-(Benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamic acid
CID 118025145
(4-aminophenyl)(3-((5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)methyl)piperidin-1-yl)methanone trifluoroacetic acid salt
CID 118025146
tert-butyl 4-((1S,3R)-3-(5-fluoro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)cyclohexylcarbamoyl)phenylcarbamate
CID 118025388
tert-butyl N-[4-[[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate
CID 118025389
(4-amino-3-fluorophenyl)(4-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)methanone
CID 118025431
[4-[[5-[[4-[1-(Benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamic acid
CID 118025473
(+/-)-tert-butyl 4-(-3-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)-5-fluorocyclohexylcarbamoyl)phenylcarbamate
CID 121284446
(+/-)-4-amino-N-(3-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)-5-fluorocyclohexyl)benzamide
CID 121284469
(+/-)-tert-butyl 4-(5-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)-3,3-difluorocyclohexylcarbamoyl)phenylcarbamate
CID 121284490
N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide
CID 122533612

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde (CID 158766265) is N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCCC(CNc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1.O=C(c1ccc(NC(=O)C(F)(F)F)cc1)N1CCCC(CNc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.O=CC(F)(F)F.[2H]CC.
What is the InChIKey of N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde?
The InChIKey is IPHKSHMINCPNSD-PBJKEDEQSA-N. The full InChI is InChI=1S/C36H37ClN6O5S.C33H28ClF3N6O4S.C2HF3O.C2H6/c1-36(2,3)48-35(45)40-26-17-15-25(16-18-26)33(44)42-19-9-10-24(22-42)20-38-34-39-21-30(37)32(41-34)29-23-43(31-14-8-7-13-28(29)31)49(46,47)27-11-5-4-6-12-27;34-27-18-39-32(41-29(27)26-20-43(28-11-5-4-10-25(26)28)48(46,47)24-8-2-1-3-9-24)38-17-21-7-6-16-42(19-21)30(44)22-12-14-23(15-13-22)40-31(45)33(35,36)37;3-2(4,5)1-6;1-2/h4-8,11-18,21,23-24H,9-10,19-20,22H2,1-3H3,(H,40,45)(H,38,39,41);1-5,8-15,18,20-21H,6-7,16-17,19H2,(H,40,45)(H,38,39,41);1H;1-2H3/i;;;1D.
What are the key properties of N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde?
N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1527.49 g/mol, XLogP of 15.53, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158766265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).