N-[2-[2-(3-chloro-N-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluoroanilino)ethoxy]ethyl]-2-(4-iodo-1-methylpyrazol-3-yl)-N-methylacetamide

C30H34ClFIN7O3 — CID 170551021

IUPACN-[2-[2-(3-chloro-N-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluoroanilino)ethoxy]ethyl]-2-(4-iodo-1-methylpyrazol-3-yl)-N-methylacetamide
SMILESC=Cc1nn(C2CCCCO2)c2cnc(N(CCOCCN(C)C(=O)Cc3nn(C)cc3I)c3ccc(F)c(Cl)c3)cc12
InChIInChI=1S/C30H34ClFIN7O3/c1-4-25-21-16-28(34-18-27(21)40(36-25)30-7-5-6-12-43-30)39(20-8-9-23(32)22(31)15-20)11-14-42-13-10-37(2)29(41)17-26-24(33)19-38(3)35-26/h4,8-9,15-16,18-19,30H,1,5-7,10-14,17H2,2-3H3
InChIKeyZSLPCTFHZFHYNR-UHFFFAOYSA-N
MW722.00 g/mol
LogP5.76
Rot. Bonds12

About N-[2-[2-(3-chloro-N-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluoroanilino)ethoxy]ethyl]-2-(4-iodo-1-methylpyrazol-3-yl)-N-methylacetamide

N-[2-[2-(3-chloro-N-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluoroanilino)ethoxy]ethyl]-2-(4-iodo-1-methylpyrazol-3-yl)-N-methylacetamide (PubChem CID 170551021) has the molecular formula C30H34ClFIN7O3 and a molecular weight of 722.00 g/mol. Its IUPAC name is N-[2-[2-(3-chloro-N-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluoroanilino)ethoxy]ethyl]-2-(4-iodo-1-methylpyrazol-3-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[2-(3-chloro-N-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluoroanilino)ethoxy]ethyl]-2-(4-iodo-1-methylpyrazol-3-yl)-N-methylacetamide
PubChem CID170551021
Molecular FormulaC30H34ClFIN7O3
Molecular Weight722.00 g/mol
Exact Mass721.14
IUPAC NameN-[2-[2-(3-chloro-N-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluoroanilino)ethoxy]ethyl]-2-(4-iodo-1-methylpyrazol-3-yl)-N-methylacetamide
SMILESC=Cc1nn(C2CCCCO2)c2cnc(N(CCOCCN(C)C(=O)Cc3nn(C)cc3I)c3ccc(F)c(Cl)c3)cc12
InChIInChI=1S/C30H34ClFIN7O3/c1-4-25-21-16-28(34-18-27(21)40(36-25)30-7-5-6-12-43-30)39(20-8-9-23(32)22(31)15-20)11-14-42-13-10-37(2)29(41)17-26-24(33)19-38(3)35-26/h4,8-9,15-16,18-19,30H,1,5-7,10-14,17H2,2-3H3
InChIKeyZSLPCTFHZFHYNR-UHFFFAOYSA-N
XLogP5.76
TPSA90.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.00
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-chloro-N-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluoroanilino)ethoxy]ethyl]-2-(4-iodo-1-methylpyrazol-3-yl)-N-methylacetamide?
The IUPAC name of N-[2-[2-(3-chloro-N-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluoroanilino)ethoxy]ethyl]-2-(4-iodo-1-methylpyrazol-3-yl)-N-methylacetamide (CID 170551021) is N-[2-[2-(3-chloro-N-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluoroanilino)ethoxy]ethyl]-2-(4-iodo-1-methylpyrazol-3-yl)-N-methylacetamide.
What is the SMILES notation for N-[2-[2-(3-chloro-N-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluoroanilino)ethoxy]ethyl]-2-(4-iodo-1-methylpyrazol-3-yl)-N-methylacetamide?
The canonical SMILES for N-[2-[2-(3-chloro-N-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluoroanilino)ethoxy]ethyl]-2-(4-iodo-1-methylpyrazol-3-yl)-N-methylacetamide is C=Cc1nn(C2CCCCO2)c2cnc(N(CCOCCN(C)C(=O)Cc3nn(C)cc3I)c3ccc(F)c(Cl)c3)cc12.
What is the InChIKey of N-[2-[2-(3-chloro-N-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluoroanilino)ethoxy]ethyl]-2-(4-iodo-1-methylpyrazol-3-yl)-N-methylacetamide?
The InChIKey is ZSLPCTFHZFHYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFIN7O3/c1-4-25-21-16-28(34-18-27(21)40(36-25)30-7-5-6-12-43-30)39(20-8-9-23(32)22(31)15-20)11-14-42-13-10-37(2)29(41)17-26-24(33)19-38(3)35-26/h4,8-9,15-16,18-19,30H,1,5-7,10-14,17H2,2-3H3.
What are the key properties of N-[2-[2-(3-chloro-N-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluoroanilino)ethoxy]ethyl]-2-(4-iodo-1-methylpyrazol-3-yl)-N-methylacetamide?
N-[2-[2-(3-chloro-N-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluoroanilino)ethoxy]ethyl]-2-(4-iodo-1-methylpyrazol-3-yl)-N-methylacetamide has a molecular weight of 722.00 g/mol, XLogP of 5.76, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-chloro-N-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluoroanilino)ethoxy]ethyl]-2-(4-iodo-1-methylpyrazol-3-yl)-N-methylacetamide is sourced from PubChem (CID 170551021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).