7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(4-hydroxyoxolan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H27F2N7O3 — CID 146560914

IUPAC7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(4-hydroxyoxolan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CC3(F)F)c3ncccc23)nc2c(C(=O)NC3COCC3O)cnn12
InChIInChI=1S/C29H27F2N7O3/c1-36(13-17-6-3-2-4-7-17)25-10-21(20-14-37(24-11-29(24,30)31)26-18(20)8-5-9-32-26)34-27-19(12-33-38(25)27)28(40)35-22-15-41-16-23(22)39/h2-10,12,14,22-24,39H,11,13,15-16H2,1H3,(H,35,40)/t22?,23?,24-/m1/s1
InChIKeyUATIOZMKJZECOV-KXTRFFEISA-N
MW559.58 g/mol
LogP3.45
Rot. Bonds7

About 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(4-hydroxyoxolan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(4-hydroxyoxolan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146560914) has the molecular formula C29H27F2N7O3 and a molecular weight of 559.58 g/mol. Its IUPAC name is 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(4-hydroxyoxolan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(4-hydroxyoxolan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146560914
Molecular FormulaC29H27F2N7O3
Molecular Weight559.58 g/mol
Exact Mass559.21
IUPAC Name7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(4-hydroxyoxolan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CC3(F)F)c3ncccc23)nc2c(C(=O)NC3COCC3O)cnn12
InChIInChI=1S/C29H27F2N7O3/c1-36(13-17-6-3-2-4-7-17)25-10-21(20-14-37(24-11-29(24,30)31)26-18(20)8-5-9-32-26)34-27-19(12-33-38(25)27)28(40)35-22-15-41-16-23(22)39/h2-10,12,14,22-24,39H,11,13,15-16H2,1H3,(H,35,40)/t22?,23?,24-/m1/s1
InChIKeyUATIOZMKJZECOV-KXTRFFEISA-N
XLogP3.45
TPSA109.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.58
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(4-hydroxyoxolan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(4-hydroxyoxolan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(4-hydroxyoxolan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146560914) is 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(4-hydroxyoxolan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(4-hydroxyoxolan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(4-hydroxyoxolan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CC3(F)F)c3ncccc23)nc2c(C(=O)NC3COCC3O)cnn12.
What is the InChIKey of 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(4-hydroxyoxolan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is UATIOZMKJZECOV-KXTRFFEISA-N. The full InChI is InChI=1S/C29H27F2N7O3/c1-36(13-17-6-3-2-4-7-17)25-10-21(20-14-37(24-11-29(24,30)31)26-18(20)8-5-9-32-26)34-27-19(12-33-38(25)27)28(40)35-22-15-41-16-23(22)39/h2-10,12,14,22-24,39H,11,13,15-16H2,1H3,(H,35,40)/t22?,23?,24-/m1/s1.
What are the key properties of 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(4-hydroxyoxolan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(4-hydroxyoxolan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 559.58 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(4-hydroxyoxolan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146560914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).