5-[1-[(3S,4S)-4-fluorooxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C19H17FN6O3 — CID 146560305

IUPAC5-[1-[(3S,4S)-4-fluorooxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCNc1cc(-c2cn([C@H]3COC[C@H]3F)c3ncccc23)nc2c(C(=O)O)cnn12
InChIInChI=1S/C19H17FN6O3/c1-21-16-5-14(24-18-11(19(27)28)6-23-26(16)18)12-7-25(15-9-29-8-13(15)20)17-10(12)3-2-4-22-17/h2-7,13,15,21H,8-9H2,1H3,(H,27,28)/t13-,15+/m1/s1
InChIKeyQSMPVGNCVXZRNH-HIFRSBDPSA-N
MW396.38 g/mol
LogP2.40
Rot. Bonds4

About 5-[1-[(3S,4S)-4-fluorooxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[1-[(3S,4S)-4-fluorooxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 146560305) has the molecular formula C19H17FN6O3 and a molecular weight of 396.38 g/mol. Its IUPAC name is 5-[1-[(3S,4S)-4-fluorooxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-[(3S,4S)-4-fluorooxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID146560305
Molecular FormulaC19H17FN6O3
Molecular Weight396.38 g/mol
Exact Mass396.13
IUPAC Name5-[1-[(3S,4S)-4-fluorooxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCNc1cc(-c2cn([C@H]3COC[C@H]3F)c3ncccc23)nc2c(C(=O)O)cnn12
InChIInChI=1S/C19H17FN6O3/c1-21-16-5-14(24-18-11(19(27)28)6-23-26(16)18)12-7-25(15-9-29-8-13(15)20)17-10(12)3-2-4-22-17/h2-7,13,15,21H,8-9H2,1H3,(H,27,28)/t13-,15+/m1/s1
InChIKeyQSMPVGNCVXZRNH-HIFRSBDPSA-N
XLogP2.40
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[1-[(3S,4S)-4-fluorooxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3S,4S)-4-fluorooxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[1-[(3S,4S)-4-fluorooxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 146560305) is 5-[1-[(3S,4S)-4-fluorooxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[1-[(3S,4S)-4-fluorooxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[1-[(3S,4S)-4-fluorooxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CNc1cc(-c2cn([C@H]3COC[C@H]3F)c3ncccc23)nc2c(C(=O)O)cnn12.
What is the InChIKey of 5-[1-[(3S,4S)-4-fluorooxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is QSMPVGNCVXZRNH-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H17FN6O3/c1-21-16-5-14(24-18-11(19(27)28)6-23-26(16)18)12-7-25(15-9-29-8-13(15)20)17-10(12)3-2-4-22-17/h2-7,13,15,21H,8-9H2,1H3,(H,27,28)/t13-,15+/m1/s1.
What are the key properties of 5-[1-[(3S,4S)-4-fluorooxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[1-[(3S,4S)-4-fluorooxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 396.38 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3S,4S)-4-fluorooxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 146560305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).