1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,1,1-trifluoropropan-2-yl carbonochloridate

C26H21Cl2F9N6O4 — CID 123947394

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,1,1-trifluoropropan-2-yl carbonochloridate
SMILESCC(OC(=O)Cl)C(F)(F)F.[C-]#[N+]c1ccc(Nc2ncnc3c2ccn3C2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(Cl)c1
InChIInChI=1S/C22H17ClF6N6O2.C4H4ClF3O2/c1-30-12-2-3-16(15(23)10-12)33-17-14-6-9-35(18(14)32-11-31-17)13-4-7-34(8-5-13)20(36)37-19(21(24,25)26)22(27,28)29;1-2(4(6,7)8)10-3(5)9/h2-3,6,9-11,13,19H,4-5,7-8H2,(H,31,32,33);2H,1H3
InChIKeyQBZMJAWXKNGBTA-UHFFFAOYSA-N
MW723.38 g/mol
LogP8.96
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,1,1-trifluoropropan-2-yl carbonochloridate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,1,1-trifluoropropan-2-yl carbonochloridate (PubChem CID 123947394) has the molecular formula C26H21Cl2F9N6O4 and a molecular weight of 723.38 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,1,1-trifluoropropan-2-yl carbonochloridate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,1,1-trifluoropropan-2-yl carbonochloridate
PubChem CID123947394
Molecular FormulaC26H21Cl2F9N6O4
Molecular Weight723.38 g/mol
Exact Mass722.09
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,1,1-trifluoropropan-2-yl carbonochloridate
SMILESCC(OC(=O)Cl)C(F)(F)F.[C-]#[N+]c1ccc(Nc2ncnc3c2ccn3C2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(Cl)c1
InChIInChI=1S/C22H17ClF6N6O2.C4H4ClF3O2/c1-30-12-2-3-16(15(23)10-12)33-17-14-6-9-35(18(14)32-11-31-17)13-4-7-34(8-5-13)20(36)37-19(21(24,25)26)22(27,28)29;1-2(4(6,7)8)10-3(5)9/h2-3,6,9-11,13,19H,4-5,7-8H2,(H,31,32,33);2H,1H3
InChIKeyQBZMJAWXKNGBTA-UHFFFAOYSA-N
XLogP8.96
TPSA102.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.38
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,1,1-trifluoropropan-2-yl carbonochloridate with MolForge

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Related Compounds

tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;2-chloro-4-isocyanoaniline
CID 160748640
propan-2-yl 4-[4-[(6-chloro-2-cyano-3-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 44622383
3-chloro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride
CID 66663971
propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338129
propan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58671606
(1-methylcyclopropyl) 3-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 88567399
phenyl 4-[4-[(2-methyl-3-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 58270358
tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 58270310
3-chloro-4-[[7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile
CID 58270364
(1-methylcyclopropyl) 8-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 88567403
(1-methylcyclopropyl) (2S)-2-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 88567500
propan-2-yl 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 88567430

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,1,1-trifluoropropan-2-yl carbonochloridate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,1,1-trifluoropropan-2-yl carbonochloridate (CID 123947394) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,1,1-trifluoropropan-2-yl carbonochloridate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,1,1-trifluoropropan-2-yl carbonochloridate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,1,1-trifluoropropan-2-yl carbonochloridate is CC(OC(=O)Cl)C(F)(F)F.[C-]#[N+]c1ccc(Nc2ncnc3c2ccn3C2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(Cl)c1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,1,1-trifluoropropan-2-yl carbonochloridate?
The InChIKey is QBZMJAWXKNGBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF6N6O2.C4H4ClF3O2/c1-30-12-2-3-16(15(23)10-12)33-17-14-6-9-35(18(14)32-11-31-17)13-4-7-34(8-5-13)20(36)37-19(21(24,25)26)22(27,28)29;1-2(4(6,7)8)10-3(5)9/h2-3,6,9-11,13,19H,4-5,7-8H2,(H,31,32,33);2H,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,1,1-trifluoropropan-2-yl carbonochloridate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,1,1-trifluoropropan-2-yl carbonochloridate has a molecular weight of 723.38 g/mol, XLogP of 8.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,1,1-trifluoropropan-2-yl carbonochloridate is sourced from PubChem (CID 123947394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).