tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C35H41FN6O5 — CID 172557963

IUPACtert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC=CCc1cc2c(C#N)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c2nc1C
InChIInChI=1S/C35H41FN6O5/c1-10-13-22-16-23-24(18-37)31(41(32(43)46-34(4,5)6)33(44)47-35(7,8)9)40(30(23)39-21(22)3)29-20(2)26(36)17-27-25(29)19-38-42(27)28-14-11-12-15-45-28/h10,16-17,19,28H,1,11-15H2,2-9H3
InChIKeyWPAYFBQASHWHEB-UHFFFAOYSA-N
MW644.75 g/mol
LogP8.11
Rot. Bonds5

About tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 172557963) has the molecular formula C35H41FN6O5 and a molecular weight of 644.75 g/mol. Its IUPAC name is tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID172557963
Molecular FormulaC35H41FN6O5
Molecular Weight644.75 g/mol
Exact Mass644.31
IUPAC Nametert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC=CCc1cc2c(C#N)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c2nc1C
InChIInChI=1S/C35H41FN6O5/c1-10-13-22-16-23-24(18-37)31(41(32(43)46-34(4,5)6)33(44)47-35(7,8)9)40(30(23)39-21(22)3)29-20(2)26(36)17-27-25(29)19-38-42(27)28-14-11-12-15-45-28/h10,16-17,19,28H,1,11-15H2,2-9H3
InChIKeyWPAYFBQASHWHEB-UHFFFAOYSA-N
XLogP8.11
TPSA124.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.75
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 172557963) is tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C=CCc1cc2c(C#N)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c2nc1C.
What is the InChIKey of tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is WPAYFBQASHWHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN6O5/c1-10-13-22-16-23-24(18-37)31(41(32(43)46-34(4,5)6)33(44)47-35(7,8)9)40(30(23)39-21(22)3)29-20(2)26(36)17-27-25(29)19-38-42(27)28-14-11-12-15-45-28/h10,16-17,19,28H,1,11-15H2,2-9H3.
What are the key properties of tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 644.75 g/mol, XLogP of 8.11, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 172557963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).