(1S,2R,3S,5R)-8-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine

C21H21ClFN7 — CID 155673152

IUPAC(1S,2R,3S,5R)-8-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine
SMILESCn1cc2c(Cl)c(-c3c[nH]c4nc(N5[C@@H]6CC[C@H]5[C@H](F)[C@@H](N)C6)cnc34)ccc2n1
InChIInChI=1S/C21H21ClFN7/c1-29-9-13-15(28-29)4-3-11(18(13)22)12-7-26-21-20(12)25-8-17(27-21)30-10-2-5-16(30)19(23)14(24)6-10/h3-4,7-10,14,16,19H,2,5-6,24H2,1H3,(H,26,27)/t10-,14+,16+,19-/m1/s1
InChIKeyXSEQAEZYMSFVOU-WJQJUCBESA-N
MW425.90 g/mol
LogP3.57
Rot. Bonds2

About (1S,2R,3S,5R)-8-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine

(1S,2R,3S,5R)-8-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 155673152) has the molecular formula C21H21ClFN7 and a molecular weight of 425.90 g/mol. Its IUPAC name is (1S,2R,3S,5R)-8-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name(1S,2R,3S,5R)-8-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID155673152
Molecular FormulaC21H21ClFN7
Molecular Weight425.90 g/mol
Exact Mass425.15
IUPAC Name(1S,2R,3S,5R)-8-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine
SMILESCn1cc2c(Cl)c(-c3c[nH]c4nc(N5[C@@H]6CC[C@H]5[C@H](F)[C@@H](N)C6)cnc34)ccc2n1
InChIInChI=1S/C21H21ClFN7/c1-29-9-13-15(28-29)4-3-11(18(13)22)12-7-26-21-20(12)25-8-17(27-21)30-10-2-5-16(30)19(23)14(24)6-10/h3-4,7-10,14,16,19H,2,5-6,24H2,1H3,(H,26,27)/t10-,14+,16+,19-/m1/s1
InChIKeyXSEQAEZYMSFVOU-WJQJUCBESA-N
XLogP3.57
TPSA88.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3S,5R)-8-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-8-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of (1S,2R,3S,5R)-8-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine (CID 155673152) is (1S,2R,3S,5R)-8-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for (1S,2R,3S,5R)-8-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for (1S,2R,3S,5R)-8-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine is Cn1cc2c(Cl)c(-c3c[nH]c4nc(N5[C@@H]6CC[C@H]5[C@H](F)[C@@H](N)C6)cnc34)ccc2n1.
What is the InChIKey of (1S,2R,3S,5R)-8-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is XSEQAEZYMSFVOU-WJQJUCBESA-N. The full InChI is InChI=1S/C21H21ClFN7/c1-29-9-13-15(28-29)4-3-11(18(13)22)12-7-26-21-20(12)25-8-17(27-21)30-10-2-5-16(30)19(23)14(24)6-10/h3-4,7-10,14,16,19H,2,5-6,24H2,1H3,(H,26,27)/t10-,14+,16+,19-/m1/s1.
What are the key properties of (1S,2R,3S,5R)-8-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine?
(1S,2R,3S,5R)-8-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 425.90 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-8-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 155673152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).