tert-butyl N-[3-fluoro-5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]carbamate

C29H28F2N6O2 — CID 131735687

IUPACtert-butyl N-[3-fluoro-5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]carbamate
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1-c1c[nH]c2ncc(-c3cnc(NC(=O)OC(C)(C)C)c(F)c3)cc12
InChIInChI=1S/C29H28F2N6O2/c1-16-25(17(2)37(36-16)15-18-7-6-8-21(30)9-18)23-14-34-26-22(23)10-19(12-32-26)20-11-24(31)27(33-13-20)35-28(38)39-29(3,4)5/h6-14H,15H2,1-5H3,(H,32,34)(H,33,35,38)
InChIKeyBGRCJXGHJOMSRI-UHFFFAOYSA-N
MW530.58 g/mol
LogP6.78
Rot. Bonds5

About tert-butyl N-[3-fluoro-5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]carbamate

tert-butyl N-[3-fluoro-5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]carbamate (PubChem CID 131735687) has the molecular formula C29H28F2N6O2 and a molecular weight of 530.58 g/mol. Its IUPAC name is tert-butyl N-[3-fluoro-5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-fluoro-5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]carbamate
PubChem CID131735687
Molecular FormulaC29H28F2N6O2
Molecular Weight530.58 g/mol
Exact Mass530.22
IUPAC Nametert-butyl N-[3-fluoro-5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]carbamate
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1-c1c[nH]c2ncc(-c3cnc(NC(=O)OC(C)(C)C)c(F)c3)cc12
InChIInChI=1S/C29H28F2N6O2/c1-16-25(17(2)37(36-16)15-18-7-6-8-21(30)9-18)23-14-34-26-22(23)10-19(12-32-26)20-11-24(31)27(33-13-20)35-28(38)39-29(3,4)5/h6-14H,15H2,1-5H3,(H,32,34)(H,33,35,38)
InChIKeyBGRCJXGHJOMSRI-UHFFFAOYSA-N
XLogP6.78
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-fluoro-5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-fluoro-5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[3-fluoro-5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]carbamate (CID 131735687) is tert-butyl N-[3-fluoro-5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-fluoro-5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[3-fluoro-5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]carbamate is Cc1nn(Cc2cccc(F)c2)c(C)c1-c1c[nH]c2ncc(-c3cnc(NC(=O)OC(C)(C)C)c(F)c3)cc12.
What is the InChIKey of tert-butyl N-[3-fluoro-5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]carbamate?
The InChIKey is BGRCJXGHJOMSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O2/c1-16-25(17(2)37(36-16)15-18-7-6-8-21(30)9-18)23-14-34-26-22(23)10-19(12-32-26)20-11-24(31)27(33-13-20)35-28(38)39-29(3,4)5/h6-14H,15H2,1-5H3,(H,32,34)(H,33,35,38).
What are the key properties of tert-butyl N-[3-fluoro-5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]carbamate?
tert-butyl N-[3-fluoro-5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]carbamate has a molecular weight of 530.58 g/mol, XLogP of 6.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-fluoro-5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 131735687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).