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

C25H28FN7O3 — CID 167578596

IUPAC5-[7-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cnc3n([C@H]4CCOC[C@H]4F)cccc2-3)nc2c(C(=O)N[C@H]3CCC[C@H]3O)cnn12
InChIInChI=1S/C25H28FN7O3/c1-27-22-10-19(30-24-16(12-29-33(22)24)25(35)31-18-5-2-6-21(18)34)15-11-28-23-14(15)4-3-8-32(23)20-7-9-36-13-17(20)26/h3-4,8,10-12,17-18,20-21,27,34H,2,5-7,9,13H2,1H3,(H,31,35)/t17-,18+,20+,21-/m1/s1
InChIKeyPMESTAFUEYKMOJ-YXYSEUPNSA-N
MW493.54 g/mol
LogP2.68
Rot. Bonds5

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

5-[7-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167578596) has the molecular formula C25H28FN7O3 and a molecular weight of 493.54 g/mol. Its IUPAC name is 5-[7-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[7-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID167578596
Molecular FormulaC25H28FN7O3
Molecular Weight493.54 g/mol
Exact Mass493.22
IUPAC Name5-[7-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cnc3n([C@H]4CCOC[C@H]4F)cccc2-3)nc2c(C(=O)N[C@H]3CCC[C@H]3O)cnn12
InChIInChI=1S/C25H28FN7O3/c1-27-22-10-19(30-24-16(12-29-33(22)24)25(35)31-18-5-2-6-21(18)34)15-11-28-23-14(15)4-3-8-32(23)20-7-9-36-13-17(20)26/h3-4,8,10-12,17-18,20-21,27,34H,2,5-7,9,13H2,1H3,(H,31,35)/t17-,18+,20+,21-/m1/s1
InChIKeyPMESTAFUEYKMOJ-YXYSEUPNSA-N
XLogP2.68
TPSA118.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[7-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[7-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167578596) is 5-[7-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[7-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[7-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cnc3n([C@H]4CCOC[C@H]4F)cccc2-3)nc2c(C(=O)N[C@H]3CCC[C@H]3O)cnn12.
What is the InChIKey of 5-[7-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PMESTAFUEYKMOJ-YXYSEUPNSA-N. The full InChI is InChI=1S/C25H28FN7O3/c1-27-22-10-19(30-24-16(12-29-33(22)24)25(35)31-18-5-2-6-21(18)34)15-11-28-23-14(15)4-3-8-32(23)20-7-9-36-13-17(20)26/h3-4,8,10-12,17-18,20-21,27,34H,2,5-7,9,13H2,1H3,(H,31,35)/t17-,18+,20+,21-/m1/s1.
What are the key properties of 5-[7-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[7-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 493.54 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167578596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).