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

C28H31FN6O4 — CID 172557929

IUPACtert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methoxy-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate
SMILESCOc1cc2c(C#N)c(NC(=O)OC(C)(C)C)n(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c2nc1C
InChIInChI=1S/C28H31FN6O4/c1-15-20(29)12-21-19(14-31-35(21)23-9-7-8-10-38-23)24(15)34-25-17(11-22(37-6)16(2)32-25)18(13-30)26(34)33-27(36)39-28(3,4)5/h11-12,14,23H,7-10H2,1-6H3,(H,33,36)
InChIKeyJNSUMSFQQMOSQK-UHFFFAOYSA-N
MW534.59 g/mol
LogP6.06
Rot. Bonds4

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

tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methoxy-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate (PubChem CID 172557929) has the molecular formula C28H31FN6O4 and a molecular weight of 534.59 g/mol. Its IUPAC name is tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methoxy-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methoxy-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate
PubChem CID172557929
Molecular FormulaC28H31FN6O4
Molecular Weight534.59 g/mol
Exact Mass534.24
IUPAC Nametert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methoxy-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate
SMILESCOc1cc2c(C#N)c(NC(=O)OC(C)(C)C)n(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c2nc1C
InChIInChI=1S/C28H31FN6O4/c1-15-20(29)12-21-19(14-31-35(21)23-9-7-8-10-38-23)24(15)34-25-17(11-22(37-6)16(2)32-25)18(13-30)26(34)33-27(36)39-28(3,4)5/h11-12,14,23H,7-10H2,1-6H3,(H,33,36)
InChIKeyJNSUMSFQQMOSQK-UHFFFAOYSA-N
XLogP6.06
TPSA116.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.59
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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]-5-methoxy-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methoxy-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate (CID 172557929) is tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methoxy-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methoxy-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methoxy-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate is COc1cc2c(C#N)c(NC(=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]-5-methoxy-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate?
The InChIKey is JNSUMSFQQMOSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O4/c1-15-20(29)12-21-19(14-31-35(21)23-9-7-8-10-38-23)24(15)34-25-17(11-22(37-6)16(2)32-25)18(13-30)26(34)33-27(36)39-28(3,4)5/h11-12,14,23H,7-10H2,1-6H3,(H,33,36).
What are the key properties of tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methoxy-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate?
tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methoxy-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate has a molecular weight of 534.59 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 9 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]-5-methoxy-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate is sourced from PubChem (CID 172557929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).