1'-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-7-fluorospiro[1H-2-benzofuran-3,4'-piperidine]

C22H22ClFN4O — CID 57470409

IUPAC1'-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-7-fluorospiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFc1cccc2c1COC21CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIInChI=1S/C22H22ClFN4O/c23-20-18(6-9-28-19(12-14-4-5-14)25-26-21(20)28)27-10-7-22(8-11-27)16-2-1-3-17(24)15(16)13-29-22/h1-3,6,9,14H,4-5,7-8,10-13H2
InChIKeyGPAOSNPPTSBAPY-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.50
Rot. Bonds3

About 1'-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-7-fluorospiro[1H-2-benzofuran-3,4'-piperidine]

1'-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-7-fluorospiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 57470409) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is 1'-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-7-fluorospiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-7-fluorospiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID57470409
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name1'-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-7-fluorospiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFc1cccc2c1COC21CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIInChI=1S/C22H22ClFN4O/c23-20-18(6-9-28-19(12-14-4-5-14)25-26-21(20)28)27-10-7-22(8-11-27)16-2-1-3-17(24)15(16)13-29-22/h1-3,6,9,14H,4-5,7-8,10-13H2
InChIKeyGPAOSNPPTSBAPY-UHFFFAOYSA-N
XLogP4.50
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-7-fluorospiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-7-fluorospiro[1H-2-benzofuran-3,4'-piperidine] (CID 57470409) is 1'-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-7-fluorospiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-7-fluorospiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-7-fluorospiro[1H-2-benzofuran-3,4'-piperidine] is Fc1cccc2c1COC21CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1.
What is the InChIKey of 1'-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-7-fluorospiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is GPAOSNPPTSBAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c23-20-18(6-9-28-19(12-14-4-5-14)25-26-21(20)28)27-10-7-22(8-11-27)16-2-1-3-17(24)15(16)13-29-22/h1-3,6,9,14H,4-5,7-8,10-13H2.
What are the key properties of 1'-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-7-fluorospiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-7-fluorospiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 412.90 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-7-fluorospiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 57470409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).