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

C20H21FN8O — CID 73352003

IUPAC5-[[(3S,4R)-3-fluoropiperidin-4-yl]methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NC[C@H]3CCNC[C@H]3F)nc12
InChIInChI=1S/C20H21FN8O/c21-15-10-22-6-3-12(15)8-24-17-4-7-29-19(28-17)14(9-26-29)20(30)27-16-11-25-18-13(16)2-1-5-23-18/h1-2,4-5,7,9,11-12,15,22H,3,6,8,10H2,(H,23,25)(H,24,28)(H,27,30)/t12-,15-/m1/s1
InChIKeyCDQXYOYHHLAARJ-IUODEOHRSA-N
MW408.44 g/mol
LogP2.22
Rot. Bonds5

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

5-[[(3S,4R)-3-fluoropiperidin-4-yl]methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 73352003) has the molecular formula C20H21FN8O and a molecular weight of 408.44 g/mol. Its IUPAC name is 5-[[(3S,4R)-3-fluoropiperidin-4-yl]methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[(3S,4R)-3-fluoropiperidin-4-yl]methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID73352003
Molecular FormulaC20H21FN8O
Molecular Weight408.44 g/mol
Exact Mass408.18
IUPAC Name5-[[(3S,4R)-3-fluoropiperidin-4-yl]methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NC[C@H]3CCNC[C@H]3F)nc12
InChIInChI=1S/C20H21FN8O/c21-15-10-22-6-3-12(15)8-24-17-4-7-29-19(28-17)14(9-26-29)20(30)27-16-11-25-18-13(16)2-1-5-23-18/h1-2,4-5,7,9,11-12,15,22H,3,6,8,10H2,(H,23,25)(H,24,28)(H,27,30)/t12-,15-/m1/s1
InChIKeyCDQXYOYHHLAARJ-IUODEOHRSA-N
XLogP2.22
TPSA112.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,4R)-3-fluoropiperidin-4-yl]methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[[(3S,4R)-3-fluoropiperidin-4-yl]methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 73352003) is 5-[[(3S,4R)-3-fluoropiperidin-4-yl]methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[[(3S,4R)-3-fluoropiperidin-4-yl]methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[(3S,4R)-3-fluoropiperidin-4-yl]methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NC[C@H]3CCNC[C@H]3F)nc12.
What is the InChIKey of 5-[[(3S,4R)-3-fluoropiperidin-4-yl]methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CDQXYOYHHLAARJ-IUODEOHRSA-N. The full InChI is InChI=1S/C20H21FN8O/c21-15-10-22-6-3-12(15)8-24-17-4-7-29-19(28-17)14(9-26-29)20(30)27-16-11-25-18-13(16)2-1-5-23-18/h1-2,4-5,7,9,11-12,15,22H,3,6,8,10H2,(H,23,25)(H,24,28)(H,27,30)/t12-,15-/m1/s1.
What are the key properties of 5-[[(3S,4R)-3-fluoropiperidin-4-yl]methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[(3S,4R)-3-fluoropiperidin-4-yl]methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 408.44 g/mol, XLogP of 2.22, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S,4R)-3-fluoropiperidin-4-yl]methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 73352003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).