(1S,4S)-1-tert-butyl-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C34H29F3N8O2 — CID 68666288

IUPAC(1S,4S)-1-tert-butyl-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)[C@]12C[C@@H](CN1C(=O)O)N(c1cc(F)c(-c3ccnc4c(-c5ccc(F)c6[nH]ncc56)c(-c5ccncc5)nn34)c(F)c1)C2
InChIInChI=1S/C34H29F3N8O2/c1-33(2,3)34-14-20(16-44(34)32(46)47)43(17-34)19-12-24(36)28(25(37)13-19)26-8-11-39-31-27(21-4-5-23(35)30-22(21)15-40-41-30)29(42-45(26)31)18-6-9-38-10-7-18/h4-13,15,20H,14,16-17H2,1-3H3,(H,40,41)(H,46,47)/t20-,34+/m0/s1
InChIKeyFBAWCWZAGAIGGY-GEMQDWRSSA-N
MW638.65 g/mol
LogP6.78
Rot. Bonds4

About (1S,4S)-1-tert-butyl-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4S)-1-tert-butyl-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 68666288) has the molecular formula C34H29F3N8O2 and a molecular weight of 638.65 g/mol. Its IUPAC name is (1S,4S)-1-tert-butyl-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-1-tert-butyl-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID68666288
Molecular FormulaC34H29F3N8O2
Molecular Weight638.65 g/mol
Exact Mass638.24
IUPAC Name(1S,4S)-1-tert-butyl-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)[C@]12C[C@@H](CN1C(=O)O)N(c1cc(F)c(-c3ccnc4c(-c5ccc(F)c6[nH]ncc56)c(-c5ccncc5)nn34)c(F)c1)C2
InChIInChI=1S/C34H29F3N8O2/c1-33(2,3)34-14-20(16-44(34)32(46)47)43(17-34)19-12-24(36)28(25(37)13-19)26-8-11-39-31-27(21-4-5-23(35)30-22(21)15-40-41-30)29(42-45(26)31)18-6-9-38-10-7-18/h4-13,15,20H,14,16-17H2,1-3H3,(H,40,41)(H,46,47)/t20-,34+/m0/s1
InChIKeyFBAWCWZAGAIGGY-GEMQDWRSSA-N
XLogP6.78
TPSA115.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.65
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,4S)-1-tert-butyl-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-tert-butyl-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4S)-1-tert-butyl-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 68666288) is (1S,4S)-1-tert-butyl-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4S)-1-tert-butyl-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4S)-1-tert-butyl-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)(C)[C@]12C[C@@H](CN1C(=O)O)N(c1cc(F)c(-c3ccnc4c(-c5ccc(F)c6[nH]ncc56)c(-c5ccncc5)nn34)c(F)c1)C2.
What is the InChIKey of (1S,4S)-1-tert-butyl-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is FBAWCWZAGAIGGY-GEMQDWRSSA-N. The full InChI is InChI=1S/C34H29F3N8O2/c1-33(2,3)34-14-20(16-44(34)32(46)47)43(17-34)19-12-24(36)28(25(37)13-19)26-8-11-39-31-27(21-4-5-23(35)30-22(21)15-40-41-30)29(42-45(26)31)18-6-9-38-10-7-18/h4-13,15,20H,14,16-17H2,1-3H3,(H,40,41)(H,46,47)/t20-,34+/m0/s1.
What are the key properties of (1S,4S)-1-tert-butyl-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4S)-1-tert-butyl-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 638.65 g/mol, XLogP of 6.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1-tert-butyl-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 68666288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).