[(1S,6R,7R)-3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

C25H24ClFN6S — CID 164860399

IUPAC[(1S,6R,7R)-3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCn1cc2c(Cl)c(Sc3cnc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cn3)ccc2n1
InChIInChI=1S/C25H24ClFN6S/c1-32-12-15-20(31-32)6-7-21(24(15)26)34-23-11-29-22(10-30-23)33-9-8-16-18(13-33)25(16,14-28)17-4-2-3-5-19(17)27/h2-7,10-12,16,18H,8-9,13-14,28H2,1H3/t16-,18+,25-/m1/s1
InChIKeyHNJPBPYQEJWNHU-JTWNBILESA-N
MW495.03 g/mol
LogP4.66
Rot. Bonds5

About [(1S,6R,7R)-3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

[(1S,6R,7R)-3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164860399) has the molecular formula C25H24ClFN6S and a molecular weight of 495.03 g/mol. Its IUPAC name is [(1S,6R,7R)-3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[(1S,6R,7R)-3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164860399
Molecular FormulaC25H24ClFN6S
Molecular Weight495.03 g/mol
Exact Mass494.15
IUPAC Name[(1S,6R,7R)-3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCn1cc2c(Cl)c(Sc3cnc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cn3)ccc2n1
InChIInChI=1S/C25H24ClFN6S/c1-32-12-15-20(31-32)6-7-21(24(15)26)34-23-11-29-22(10-30-23)33-9-8-16-18(13-33)25(16,14-28)17-4-2-3-5-19(17)27/h2-7,10-12,16,18H,8-9,13-14,28H2,1H3/t16-,18+,25-/m1/s1
InChIKeyHNJPBPYQEJWNHU-JTWNBILESA-N
XLogP4.66
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.03
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S,6R,7R)-3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7R)-3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [(1S,6R,7R)-3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164860399) is [(1S,6R,7R)-3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.
What is the SMILES notation for [(1S,6R,7R)-3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [(1S,6R,7R)-3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is Cn1cc2c(Cl)c(Sc3cnc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cn3)ccc2n1.
What is the InChIKey of [(1S,6R,7R)-3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is HNJPBPYQEJWNHU-JTWNBILESA-N. The full InChI is InChI=1S/C25H24ClFN6S/c1-32-12-15-20(31-32)6-7-21(24(15)26)34-23-11-29-22(10-30-23)33-9-8-16-18(13-33)25(16,14-28)17-4-2-3-5-19(17)27/h2-7,10-12,16,18H,8-9,13-14,28H2,1H3/t16-,18+,25-/m1/s1.
What are the key properties of [(1S,6R,7R)-3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[(1S,6R,7R)-3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 495.03 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7R)-3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164860399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).