7-cyclopropyl-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-1-pyrrolidin-3-ylpyrazolo[4,5-c]pyridin-4-amine

C22H22F2N6O2 — CID 175458761

IUPAC7-cyclopropyl-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-1-pyrrolidin-3-ylpyrazolo[4,5-c]pyridin-4-amine
SMILESCOc1nc(OC)c(F)c(C#Cc2nn(C3CCNC3)c3c(C4CC4)cnc(N)c23)c1F
InChIInChI=1S/C22H22F2N6O2/c1-31-21-17(23)13(18(24)22(28-21)32-2)5-6-15-16-19(30(29-15)12-7-8-26-9-12)14(11-3-4-11)10-27-20(16)25/h10-12,26H,3-4,7-9H2,1-2H3,(H2,25,27)
InChIKeyAXHDBLVEPDRLER-UHFFFAOYSA-N
MW440.45 g/mol
LogP2.52
Rot. Bonds4

About 7-cyclopropyl-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-1-pyrrolidin-3-ylpyrazolo[4,5-c]pyridin-4-amine

7-cyclopropyl-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-1-pyrrolidin-3-ylpyrazolo[4,5-c]pyridin-4-amine (PubChem CID 175458761) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is 7-cyclopropyl-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-1-pyrrolidin-3-ylpyrazolo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name7-cyclopropyl-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-1-pyrrolidin-3-ylpyrazolo[4,5-c]pyridin-4-amine
PubChem CID175458761
Molecular FormulaC22H22F2N6O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name7-cyclopropyl-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-1-pyrrolidin-3-ylpyrazolo[4,5-c]pyridin-4-amine
SMILESCOc1nc(OC)c(F)c(C#Cc2nn(C3CCNC3)c3c(C4CC4)cnc(N)c23)c1F
InChIInChI=1S/C22H22F2N6O2/c1-31-21-17(23)13(18(24)22(28-21)32-2)5-6-15-16-19(30(29-15)12-7-8-26-9-12)14(11-3-4-11)10-27-20(16)25/h10-12,26H,3-4,7-9H2,1-2H3,(H2,25,27)
InChIKeyAXHDBLVEPDRLER-UHFFFAOYSA-N
XLogP2.52
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-1-pyrrolidin-3-ylpyrazolo[4,5-c]pyridin-4-amine?
The IUPAC name of 7-cyclopropyl-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-1-pyrrolidin-3-ylpyrazolo[4,5-c]pyridin-4-amine (CID 175458761) is 7-cyclopropyl-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-1-pyrrolidin-3-ylpyrazolo[4,5-c]pyridin-4-amine.
What is the SMILES notation for 7-cyclopropyl-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-1-pyrrolidin-3-ylpyrazolo[4,5-c]pyridin-4-amine?
The canonical SMILES for 7-cyclopropyl-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-1-pyrrolidin-3-ylpyrazolo[4,5-c]pyridin-4-amine is COc1nc(OC)c(F)c(C#Cc2nn(C3CCNC3)c3c(C4CC4)cnc(N)c23)c1F.
What is the InChIKey of 7-cyclopropyl-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-1-pyrrolidin-3-ylpyrazolo[4,5-c]pyridin-4-amine?
The InChIKey is AXHDBLVEPDRLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c1-31-21-17(23)13(18(24)22(28-21)32-2)5-6-15-16-19(30(29-15)12-7-8-26-9-12)14(11-3-4-11)10-27-20(16)25/h10-12,26H,3-4,7-9H2,1-2H3,(H2,25,27).
What are the key properties of 7-cyclopropyl-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-1-pyrrolidin-3-ylpyrazolo[4,5-c]pyridin-4-amine?
7-cyclopropyl-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-1-pyrrolidin-3-ylpyrazolo[4,5-c]pyridin-4-amine has a molecular weight of 440.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-1-pyrrolidin-3-ylpyrazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 175458761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).