6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-amine

C26H25ClF2N8 — CID 171410226

IUPAC6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-amine
SMILES[H]/N=C(/c1ccc2nn(C)cc2c1Cl)c1ncc(N2CC[C@@H]3[C@H](C2)[C@@]3(CN)c2cc(F)cc(F)c2)nc1N
InChIInChI=1S/C26H25ClF2N8/c1-36-10-17-20(35-36)3-2-16(22(17)27)23(31)24-25(32)34-21(9-33-24)37-5-4-18-19(11-37)26(18,12-30)13-6-14(28)8-15(29)7-13/h2-3,6-10,18-19,31H,4-5,11-12,30H2,1H3,(H2,32,34)/b31-23-/t18-,19+,26+/m1/s1
InChIKeyNNEYCFOTUQLGKT-JCHIVLTJSA-N
MW522.99 g/mol
LogP3.65
Rot. Bonds5

About 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-amine

6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-amine (PubChem CID 171410226) has the molecular formula C26H25ClF2N8 and a molecular weight of 522.99 g/mol. Its IUPAC name is 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-amine.

Molecular Properties

Compound Name6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-amine
PubChem CID171410226
Molecular FormulaC26H25ClF2N8
Molecular Weight522.99 g/mol
Exact Mass522.19
IUPAC Name6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-amine
SMILES[H]/N=C(/c1ccc2nn(C)cc2c1Cl)c1ncc(N2CC[C@@H]3[C@H](C2)[C@@]3(CN)c2cc(F)cc(F)c2)nc1N
InChIInChI=1S/C26H25ClF2N8/c1-36-10-17-20(35-36)3-2-16(22(17)27)23(31)24-25(32)34-21(9-33-24)37-5-4-18-19(11-37)26(18,12-30)13-6-14(28)8-15(29)7-13/h2-3,6-10,18-19,31H,4-5,11-12,30H2,1H3,(H2,32,34)/b31-23-/t18-,19+,26+/m1/s1
InChIKeyNNEYCFOTUQLGKT-JCHIVLTJSA-N
XLogP3.65
TPSA122.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-amine?
The IUPAC name of 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-amine (CID 171410226) is 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-amine.
What is the SMILES notation for 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-amine?
The canonical SMILES for 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-amine is [H]/N=C(/c1ccc2nn(C)cc2c1Cl)c1ncc(N2CC[C@@H]3[C@H](C2)[C@@]3(CN)c2cc(F)cc(F)c2)nc1N.
What is the InChIKey of 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-amine?
The InChIKey is NNEYCFOTUQLGKT-JCHIVLTJSA-N. The full InChI is InChI=1S/C26H25ClF2N8/c1-36-10-17-20(35-36)3-2-16(22(17)27)23(31)24-25(32)34-21(9-33-24)37-5-4-18-19(11-37)26(18,12-30)13-6-14(28)8-15(29)7-13/h2-3,6-10,18-19,31H,4-5,11-12,30H2,1H3,(H2,32,34)/b31-23-/t18-,19+,26+/m1/s1.
What are the key properties of 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-amine?
6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-amine has a molecular weight of 522.99 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazole-5-carboximidoyl)pyrazin-2-amine is sourced from PubChem (CID 171410226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).