triazolo[4,5-b]pyridin-3-yl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C22H18FN9O3 — CID 87411722

IUPACtriazolo[4,5-b]pyridin-3-yl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)On3nnc4cccnc43)c2n1
InChIInChI=1S/C22H18FN9O3/c1-34-21-14(10-13(23)11-25-21)17-5-3-8-30(17)18-6-9-31-19(27-18)15(12-26-31)22(33)35-32-20-16(28-29-32)4-2-7-24-20/h2,4,6-7,9-12,17H,3,5,8H2,1H3
InChIKeyKCQKQIRSYUCNMP-UHFFFAOYSA-N
MW475.44 g/mol
LogP2.02
Rot. Bonds5

About triazolo[4,5-b]pyridin-3-yl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

triazolo[4,5-b]pyridin-3-yl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 87411722) has the molecular formula C22H18FN9O3 and a molecular weight of 475.44 g/mol. Its IUPAC name is triazolo[4,5-b]pyridin-3-yl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nametriazolo[4,5-b]pyridin-3-yl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID87411722
Molecular FormulaC22H18FN9O3
Molecular Weight475.44 g/mol
Exact Mass475.15
IUPAC Nametriazolo[4,5-b]pyridin-3-yl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)On3nnc4cccnc43)c2n1
InChIInChI=1S/C22H18FN9O3/c1-34-21-14(10-13(23)11-25-21)17-5-3-8-30(17)18-6-9-31-19(27-18)15(12-26-31)22(33)35-32-20-16(28-29-32)4-2-7-24-20/h2,4,6-7,9-12,17H,3,5,8H2,1H3
InChIKeyKCQKQIRSYUCNMP-UHFFFAOYSA-N
XLogP2.02
TPSA125.45 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.44
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triazolo[4,5-b]pyridin-3-yl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of triazolo[4,5-b]pyridin-3-yl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 87411722) is triazolo[4,5-b]pyridin-3-yl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for triazolo[4,5-b]pyridin-3-yl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for triazolo[4,5-b]pyridin-3-yl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is COc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)On3nnc4cccnc43)c2n1.
What is the InChIKey of triazolo[4,5-b]pyridin-3-yl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is KCQKQIRSYUCNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN9O3/c1-34-21-14(10-13(23)11-25-21)17-5-3-8-30(17)18-6-9-31-19(27-18)15(12-26-31)22(33)35-32-20-16(28-29-32)4-2-7-24-20/h2,4,6-7,9-12,17H,3,5,8H2,1H3.
What are the key properties of triazolo[4,5-b]pyridin-3-yl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
triazolo[4,5-b]pyridin-3-yl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 475.44 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for triazolo[4,5-b]pyridin-3-yl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 87411722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).