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

C31H33FN8O — CID 137450607

IUPAC7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CCN(CCF)C3)c3ncccc23)nc2c(C(=O)NC3CC3)cnn12
InChIInChI=1S/C31H33FN8O/c1-37(18-21-6-3-2-4-7-21)28-16-27(36-30-25(17-34-40(28)30)31(41)35-22-9-10-22)26-20-39(29-24(26)8-5-13-33-29)23-11-14-38(19-23)15-12-32/h2-8,13,16-17,20,22-23H,9-12,14-15,18-19H2,1H3,(H,35,41)/t23-/m1/s1
InChIKeyGVUHOZVFDGVCSA-HSZRJFAPSA-N
MW552.66 g/mol
LogP4.49
Rot. Bonds9

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

7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137450607) has the molecular formula C31H33FN8O and a molecular weight of 552.66 g/mol. Its IUPAC name is 7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137450607
Molecular FormulaC31H33FN8O
Molecular Weight552.66 g/mol
Exact Mass552.28
IUPAC Name7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CCN(CCF)C3)c3ncccc23)nc2c(C(=O)NC3CC3)cnn12
InChIInChI=1S/C31H33FN8O/c1-37(18-21-6-3-2-4-7-21)28-16-27(36-30-25(17-34-40(28)30)31(41)35-22-9-10-22)26-20-39(29-24(26)8-5-13-33-29)23-11-14-38(19-23)15-12-32/h2-8,13,16-17,20,22-23H,9-12,14-15,18-19H2,1H3,(H,35,41)/t23-/m1/s1
InChIKeyGVUHOZVFDGVCSA-HSZRJFAPSA-N
XLogP4.49
TPSA83.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.66
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-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]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137450607) is 7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CCN(CCF)C3)c3ncccc23)nc2c(C(=O)NC3CC3)cnn12.
What is the InChIKey of 7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GVUHOZVFDGVCSA-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H33FN8O/c1-37(18-21-6-3-2-4-7-21)28-16-27(36-30-25(17-34-40(28)30)31(41)35-22-9-10-22)26-20-39(29-24(26)8-5-13-33-29)23-11-14-38(19-23)15-12-32/h2-8,13,16-17,20,22-23H,9-12,14-15,18-19H2,1H3,(H,35,41)/t23-/m1/s1.
What are the key properties of 7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 552.66 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137450607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).