1-[5-[3-(2-fluorophenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]azepan-4-amine

C23H23FN6 — CID 71253819

IUPAC1-[5-[3-(2-fluorophenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]azepan-4-amine
SMILESNC1CCCN(c2cncc(-c3cc4c(-c5ccccc5F)n[nH]c4cn3)c2)CC1
InChIInChI=1S/C23H23FN6/c24-20-6-2-1-5-18(20)23-19-11-21(27-14-22(19)28-29-23)15-10-17(13-26-12-15)30-8-3-4-16(25)7-9-30/h1-2,5-6,10-14,16H,3-4,7-9,25H2,(H,28,29)
InChIKeyKVEJZUZWKMNBSE-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.14
Rot. Bonds3

About 1-[5-[3-(2-fluorophenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]azepan-4-amine

1-[5-[3-(2-fluorophenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]azepan-4-amine (PubChem CID 71253819) has the molecular formula C23H23FN6 and a molecular weight of 402.48 g/mol. Its IUPAC name is 1-[5-[3-(2-fluorophenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]azepan-4-amine.

Molecular Properties

Compound Name1-[5-[3-(2-fluorophenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]azepan-4-amine
PubChem CID71253819
Molecular FormulaC23H23FN6
Molecular Weight402.48 g/mol
Exact Mass402.20
IUPAC Name1-[5-[3-(2-fluorophenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]azepan-4-amine
SMILESNC1CCCN(c2cncc(-c3cc4c(-c5ccccc5F)n[nH]c4cn3)c2)CC1
InChIInChI=1S/C23H23FN6/c24-20-6-2-1-5-18(20)23-19-11-21(27-14-22(19)28-29-23)15-10-17(13-26-12-15)30-8-3-4-16(25)7-9-30/h1-2,5-6,10-14,16H,3-4,7-9,25H2,(H,28,29)
InChIKeyKVEJZUZWKMNBSE-UHFFFAOYSA-N
XLogP4.14
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(2-fluorophenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]azepan-4-amine?
The IUPAC name of 1-[5-[3-(2-fluorophenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]azepan-4-amine (CID 71253819) is 1-[5-[3-(2-fluorophenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]azepan-4-amine.
What is the SMILES notation for 1-[5-[3-(2-fluorophenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]azepan-4-amine?
The canonical SMILES for 1-[5-[3-(2-fluorophenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]azepan-4-amine is NC1CCCN(c2cncc(-c3cc4c(-c5ccccc5F)n[nH]c4cn3)c2)CC1.
What is the InChIKey of 1-[5-[3-(2-fluorophenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]azepan-4-amine?
The InChIKey is KVEJZUZWKMNBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6/c24-20-6-2-1-5-18(20)23-19-11-21(27-14-22(19)28-29-23)15-10-17(13-26-12-15)30-8-3-4-16(25)7-9-30/h1-2,5-6,10-14,16H,3-4,7-9,25H2,(H,28,29).
What are the key properties of 1-[5-[3-(2-fluorophenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]azepan-4-amine?
1-[5-[3-(2-fluorophenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]azepan-4-amine has a molecular weight of 402.48 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(2-fluorophenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]azepan-4-amine is sourced from PubChem (CID 71253819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).