tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[1-(oxan-4-yl)pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C27H31FN8O4 — CID 137457930

IUPACtert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[1-(oxan-4-yl)pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(-c2nn(C3CCOCC3)c3ncccc23)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12
InChIInChI=1S/C27H31FN8O4/c1-27(2,3)40-26(38)34(4)21-13-20(31-24-17(14-30-36(21)24)25(37)32-19-12-18(19)28)22-16-6-5-9-29-23(16)35(33-22)15-7-10-39-11-8-15/h5-6,9,13-15,18-19H,7-8,10-12H2,1-4H3,(H,32,37)/t18-,19+/m0/s1
InChIKeyNCHLJMYRNBOZGI-RBUKOAKNSA-N
MW550.60 g/mol
LogP3.70
Rot. Bonds5

About tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[1-(oxan-4-yl)pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[1-(oxan-4-yl)pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 137457930) has the molecular formula C27H31FN8O4 and a molecular weight of 550.60 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[1-(oxan-4-yl)pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[1-(oxan-4-yl)pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID137457930
Molecular FormulaC27H31FN8O4
Molecular Weight550.60 g/mol
Exact Mass550.25
IUPAC Nametert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[1-(oxan-4-yl)pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(-c2nn(C3CCOCC3)c3ncccc23)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12
InChIInChI=1S/C27H31FN8O4/c1-27(2,3)40-26(38)34(4)21-13-20(31-24-17(14-30-36(21)24)25(37)32-19-12-18(19)28)22-16-6-5-9-29-23(16)35(33-22)15-7-10-39-11-8-15/h5-6,9,13-15,18-19H,7-8,10-12H2,1-4H3,(H,32,37)/t18-,19+/m0/s1
InChIKeyNCHLJMYRNBOZGI-RBUKOAKNSA-N
XLogP3.70
TPSA128.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.60
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[1-(oxan-4-yl)pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[1-(oxan-4-yl)pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 137457930) is tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[1-(oxan-4-yl)pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[1-(oxan-4-yl)pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[1-(oxan-4-yl)pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(-c2nn(C3CCOCC3)c3ncccc23)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12.
What is the InChIKey of tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[1-(oxan-4-yl)pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is NCHLJMYRNBOZGI-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H31FN8O4/c1-27(2,3)40-26(38)34(4)21-13-20(31-24-17(14-30-36(21)24)25(37)32-19-12-18(19)28)22-16-6-5-9-29-23(16)35(33-22)15-7-10-39-11-8-15/h5-6,9,13-15,18-19H,7-8,10-12H2,1-4H3,(H,32,37)/t18-,19+/m0/s1.
What are the key properties of tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[1-(oxan-4-yl)pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[1-(oxan-4-yl)pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 550.60 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[1-(oxan-4-yl)pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 137457930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).