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

C33H39FN6O6 — CID 172557922

IUPACtert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-5-(hydroxymethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1nc2c(cc1CO)c(C#N)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2-c1c(C)c(F)cc2c1cnn2C1CCCCO1
InChIInChI=1S/C33H39FN6O6/c1-18-24(34)14-25-23(16-36-40(25)26-11-9-10-12-44-26)27(18)38-28-21(13-20(17-41)19(2)37-28)22(15-35)29(38)39(30(42)45-32(3,4)5)31(43)46-33(6,7)8/h13-14,16,26,41H,9-12,17H2,1-8H3
InChIKeyBWMRCEJVMUSYNU-UHFFFAOYSA-N
MW634.71 g/mol
LogP6.87
Rot. Bonds4

About tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-5-(hydroxymethyl)-6-methylpyrrolo[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]-5-(hydroxymethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 172557922) has the molecular formula C33H39FN6O6 and a molecular weight of 634.71 g/mol. Its IUPAC name is tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-5-(hydroxymethyl)-6-methylpyrrolo[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]-5-(hydroxymethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID172557922
Molecular FormulaC33H39FN6O6
Molecular Weight634.71 g/mol
Exact Mass634.29
IUPAC Nametert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-5-(hydroxymethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1nc2c(cc1CO)c(C#N)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2-c1c(C)c(F)cc2c1cnn2C1CCCCO1
InChIInChI=1S/C33H39FN6O6/c1-18-24(34)14-25-23(16-36-40(25)26-11-9-10-12-44-26)27(18)38-28-21(13-20(17-41)19(2)37-28)22(15-35)29(38)39(30(42)45-32(3,4)5)31(43)46-33(6,7)8/h13-14,16,26,41H,9-12,17H2,1-8H3
InChIKeyBWMRCEJVMUSYNU-UHFFFAOYSA-N
XLogP6.87
TPSA144.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.71
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-5-(hydroxymethyl)-6-methylpyrrolo[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]-5-(hydroxymethyl)-6-methylpyrrolo[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]-5-(hydroxymethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 172557922) is tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-5-(hydroxymethyl)-6-methylpyrrolo[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]-5-(hydroxymethyl)-6-methylpyrrolo[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]-5-(hydroxymethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1nc2c(cc1CO)c(C#N)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2-c1c(C)c(F)cc2c1cnn2C1CCCCO1.
What is the InChIKey of tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-5-(hydroxymethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is BWMRCEJVMUSYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN6O6/c1-18-24(34)14-25-23(16-36-40(25)26-11-9-10-12-44-26)27(18)38-28-21(13-20(17-41)19(2)37-28)22(15-35)29(38)39(30(42)45-32(3,4)5)31(43)46-33(6,7)8/h13-14,16,26,41H,9-12,17H2,1-8H3.
What are the key properties of tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-5-(hydroxymethyl)-6-methylpyrrolo[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]-5-(hydroxymethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 634.71 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 11 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-(hydroxymethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 172557922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).