N-(2,2-difluorocyclobutyl)-5-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H23F2N7O3 — CID 146560238

IUPACN-(2,2-difluorocyclobutyl)-5-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn([C@H]3COC[C@@H]3O)c3ncccc23)nc2c(C(=O)NC3CCC3(F)F)cnn12
InChIInChI=1S/C23H23F2N7O3/c1-26-19-7-15(14-9-31(16-10-35-11-17(16)33)20-12(14)3-2-6-27-20)29-21-13(8-28-32(19)21)22(34)30-18-4-5-23(18,24)25/h2-3,6-9,16-18,26,33H,4-5,10-11H2,1H3,(H,30,34)/t16-,17-,18?/m0/s1
InChIKeyULUAACOGVIOIQB-UBFHEZILSA-N
MW483.48 g/mol
LogP2.25
Rot. Bonds5

About N-(2,2-difluorocyclobutyl)-5-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(2,2-difluorocyclobutyl)-5-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146560238) has the molecular formula C23H23F2N7O3 and a molecular weight of 483.48 g/mol. Its IUPAC name is N-(2,2-difluorocyclobutyl)-5-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluorocyclobutyl)-5-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146560238
Molecular FormulaC23H23F2N7O3
Molecular Weight483.48 g/mol
Exact Mass483.18
IUPAC NameN-(2,2-difluorocyclobutyl)-5-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn([C@H]3COC[C@@H]3O)c3ncccc23)nc2c(C(=O)NC3CCC3(F)F)cnn12
InChIInChI=1S/C23H23F2N7O3/c1-26-19-7-15(14-9-31(16-10-35-11-17(16)33)20-12(14)3-2-6-27-20)29-21-13(8-28-32(19)21)22(34)30-18-4-5-23(18,24)25/h2-3,6-9,16-18,26,33H,4-5,10-11H2,1H3,(H,30,34)/t16-,17-,18?/m0/s1
InChIKeyULUAACOGVIOIQB-UBFHEZILSA-N
XLogP2.25
TPSA118.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluorocyclobutyl)-5-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(2,2-difluorocyclobutyl)-5-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146560238) is N-(2,2-difluorocyclobutyl)-5-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(2,2-difluorocyclobutyl)-5-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(2,2-difluorocyclobutyl)-5-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cn([C@H]3COC[C@@H]3O)c3ncccc23)nc2c(C(=O)NC3CCC3(F)F)cnn12.
What is the InChIKey of N-(2,2-difluorocyclobutyl)-5-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ULUAACOGVIOIQB-UBFHEZILSA-N. The full InChI is InChI=1S/C23H23F2N7O3/c1-26-19-7-15(14-9-31(16-10-35-11-17(16)33)20-12(14)3-2-6-27-20)29-21-13(8-28-32(19)21)22(34)30-18-4-5-23(18,24)25/h2-3,6-9,16-18,26,33H,4-5,10-11H2,1H3,(H,30,34)/t16-,17-,18?/m0/s1.
What are the key properties of N-(2,2-difluorocyclobutyl)-5-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(2,2-difluorocyclobutyl)-5-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 483.48 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluorocyclobutyl)-5-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146560238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).