tert-butyl 4-[(Z)-1-[5-chloro-3-fluoro-4-(3-iodo-5-methyl-2H-indazol-4-yl)-2-(methylideneamino)phenyl]-2-cyanoprop-1-enyl]piperazine-1-carboxylate

C28H29ClFIN6O2 — CID 155049035

IUPACtert-butyl 4-[(Z)-1-[5-chloro-3-fluoro-4-(3-iodo-5-methyl-2H-indazol-4-yl)-2-(methylideneamino)phenyl]-2-cyanoprop-1-enyl]piperazine-1-carboxylate
SMILESC=Nc1c(/C(=C(\C)C#N)N2CCN(C(=O)OC(C)(C)C)CC2)cc(Cl)c(-c2c(C)ccc3n[nH]c(I)c23)c1F
InChIInChI=1S/C28H29ClFIN6O2/c1-15-7-8-19-22(26(31)35-34-19)20(15)21-18(29)13-17(24(33-6)23(21)30)25(16(2)14-32)36-9-11-37(12-10-36)27(38)39-28(3,4)5/h7-8,13H,6,9-12H2,1-5H3,(H,34,35)/b25-16-
InChIKeyBEDTYTKPRBYYCP-XYGWBWBKSA-N
MW662.94 g/mol
LogP7.07
Rot. Bonds4

About tert-butyl 4-[(Z)-1-[5-chloro-3-fluoro-4-(3-iodo-5-methyl-2H-indazol-4-yl)-2-(methylideneamino)phenyl]-2-cyanoprop-1-enyl]piperazine-1-carboxylate

tert-butyl 4-[(Z)-1-[5-chloro-3-fluoro-4-(3-iodo-5-methyl-2H-indazol-4-yl)-2-(methylideneamino)phenyl]-2-cyanoprop-1-enyl]piperazine-1-carboxylate (PubChem CID 155049035) has the molecular formula C28H29ClFIN6O2 and a molecular weight of 662.94 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-1-[5-chloro-3-fluoro-4-(3-iodo-5-methyl-2H-indazol-4-yl)-2-(methylideneamino)phenyl]-2-cyanoprop-1-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(Z)-1-[5-chloro-3-fluoro-4-(3-iodo-5-methyl-2H-indazol-4-yl)-2-(methylideneamino)phenyl]-2-cyanoprop-1-enyl]piperazine-1-carboxylate
PubChem CID155049035
Molecular FormulaC28H29ClFIN6O2
Molecular Weight662.94 g/mol
Exact Mass662.11
IUPAC Nametert-butyl 4-[(Z)-1-[5-chloro-3-fluoro-4-(3-iodo-5-methyl-2H-indazol-4-yl)-2-(methylideneamino)phenyl]-2-cyanoprop-1-enyl]piperazine-1-carboxylate
SMILESC=Nc1c(/C(=C(\C)C#N)N2CCN(C(=O)OC(C)(C)C)CC2)cc(Cl)c(-c2c(C)ccc3n[nH]c(I)c23)c1F
InChIInChI=1S/C28H29ClFIN6O2/c1-15-7-8-19-22(26(31)35-34-19)20(15)21-18(29)13-17(24(33-6)23(21)30)25(16(2)14-32)36-9-11-37(12-10-36)27(38)39-28(3,4)5/h7-8,13H,6,9-12H2,1-5H3,(H,34,35)/b25-16-
InChIKeyBEDTYTKPRBYYCP-XYGWBWBKSA-N
XLogP7.07
TPSA97.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.94
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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CID 156753313
tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)-2-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 142484024
tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate;ethane;methanol
CID 156753312
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CID 135388134
tert-butyl 4-[[4-(3-iodo-6-methyl-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylate
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tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
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tert-butyl 4-[6-chloro-7-(3-cyano-5-methyl-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate
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tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
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tert-butyl 4-(3-chloro-6,7-dimethylquinoxalin-2-yl)piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(Z)-1-[5-chloro-3-fluoro-4-(3-iodo-5-methyl-2H-indazol-4-yl)-2-(methylideneamino)phenyl]-2-cyanoprop-1-enyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(Z)-1-[5-chloro-3-fluoro-4-(3-iodo-5-methyl-2H-indazol-4-yl)-2-(methylideneamino)phenyl]-2-cyanoprop-1-enyl]piperazine-1-carboxylate (CID 155049035) is tert-butyl 4-[(Z)-1-[5-chloro-3-fluoro-4-(3-iodo-5-methyl-2H-indazol-4-yl)-2-(methylideneamino)phenyl]-2-cyanoprop-1-enyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(Z)-1-[5-chloro-3-fluoro-4-(3-iodo-5-methyl-2H-indazol-4-yl)-2-(methylideneamino)phenyl]-2-cyanoprop-1-enyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(Z)-1-[5-chloro-3-fluoro-4-(3-iodo-5-methyl-2H-indazol-4-yl)-2-(methylideneamino)phenyl]-2-cyanoprop-1-enyl]piperazine-1-carboxylate is C=Nc1c(/C(=C(\C)C#N)N2CCN(C(=O)OC(C)(C)C)CC2)cc(Cl)c(-c2c(C)ccc3n[nH]c(I)c23)c1F.
What is the InChIKey of tert-butyl 4-[(Z)-1-[5-chloro-3-fluoro-4-(3-iodo-5-methyl-2H-indazol-4-yl)-2-(methylideneamino)phenyl]-2-cyanoprop-1-enyl]piperazine-1-carboxylate?
The InChIKey is BEDTYTKPRBYYCP-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H29ClFIN6O2/c1-15-7-8-19-22(26(31)35-34-19)20(15)21-18(29)13-17(24(33-6)23(21)30)25(16(2)14-32)36-9-11-37(12-10-36)27(38)39-28(3,4)5/h7-8,13H,6,9-12H2,1-5H3,(H,34,35)/b25-16-.
What are the key properties of tert-butyl 4-[(Z)-1-[5-chloro-3-fluoro-4-(3-iodo-5-methyl-2H-indazol-4-yl)-2-(methylideneamino)phenyl]-2-cyanoprop-1-enyl]piperazine-1-carboxylate?
tert-butyl 4-[(Z)-1-[5-chloro-3-fluoro-4-(3-iodo-5-methyl-2H-indazol-4-yl)-2-(methylideneamino)phenyl]-2-cyanoprop-1-enyl]piperazine-1-carboxylate has a molecular weight of 662.94 g/mol, XLogP of 7.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(Z)-1-[5-chloro-3-fluoro-4-(3-iodo-5-methyl-2H-indazol-4-yl)-2-(methylideneamino)phenyl]-2-cyanoprop-1-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 155049035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).