(4S)-1-[3-bromo-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine

C22H30BrN7 — CID 123133101

IUPAC(4S)-1-[3-bromo-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine
SMILESN[C@H]1CCCN(c2nc(C3NNC4CNC(c5cccnc5)CC43)ccc2Br)CC1
InChIInChI=1S/C22H30BrN7/c23-17-5-6-18(27-22(17)30-9-2-4-15(24)7-10-30)21-16-11-19(14-3-1-8-25-12-14)26-13-20(16)28-29-21/h1,3,5-6,8,12,15-16,19-21,26,28-29H,2,4,7,9-11,13,24H2/t15-,16?,19?,20?,21?/m0/s1
InChIKeyUAFBKUVHHBHTLG-WTTMRSSBSA-N
MW472.44 g/mol
LogP2.42
Rot. Bonds3

About (4S)-1-[3-bromo-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine

(4S)-1-[3-bromo-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine (PubChem CID 123133101) has the molecular formula C22H30BrN7 and a molecular weight of 472.44 g/mol. Its IUPAC name is (4S)-1-[3-bromo-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine.

Molecular Properties

Compound Name(4S)-1-[3-bromo-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine
PubChem CID123133101
Molecular FormulaC22H30BrN7
Molecular Weight472.44 g/mol
Exact Mass471.17
IUPAC Name(4S)-1-[3-bromo-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine
SMILESN[C@H]1CCCN(c2nc(C3NNC4CNC(c5cccnc5)CC43)ccc2Br)CC1
InChIInChI=1S/C22H30BrN7/c23-17-5-6-18(27-22(17)30-9-2-4-15(24)7-10-30)21-16-11-19(14-3-1-8-25-12-14)26-13-20(16)28-29-21/h1,3,5-6,8,12,15-16,19-21,26,28-29H,2,4,7,9-11,13,24H2/t15-,16?,19?,20?,21?/m0/s1
InChIKeyUAFBKUVHHBHTLG-WTTMRSSBSA-N
XLogP2.42
TPSA91.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4S)-1-[3-bromo-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[3-bromo-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine?
The IUPAC name of (4S)-1-[3-bromo-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine (CID 123133101) is (4S)-1-[3-bromo-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine.
What is the SMILES notation for (4S)-1-[3-bromo-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine?
The canonical SMILES for (4S)-1-[3-bromo-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine is N[C@H]1CCCN(c2nc(C3NNC4CNC(c5cccnc5)CC43)ccc2Br)CC1.
What is the InChIKey of (4S)-1-[3-bromo-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine?
The InChIKey is UAFBKUVHHBHTLG-WTTMRSSBSA-N. The full InChI is InChI=1S/C22H30BrN7/c23-17-5-6-18(27-22(17)30-9-2-4-15(24)7-10-30)21-16-11-19(14-3-1-8-25-12-14)26-13-20(16)28-29-21/h1,3,5-6,8,12,15-16,19-21,26,28-29H,2,4,7,9-11,13,24H2/t15-,16?,19?,20?,21?/m0/s1.
What are the key properties of (4S)-1-[3-bromo-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine?
(4S)-1-[3-bromo-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine has a molecular weight of 472.44 g/mol, XLogP of 2.42, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[3-bromo-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine is sourced from PubChem (CID 123133101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).