N-(1-butylpyrrolidin-3-yl)-5-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]pyrazin-2-amine

C26H30F4N6 — CID 170058913

IUPACN-(1-butylpyrrolidin-3-yl)-5-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]pyrazin-2-amine
SMILESCCCCN1CCC(Nc2cnc(C3=C(CC(F)(F)F)CCCc4c3ccc3n[nH]c(F)c43)cn2)C1
InChIInChI=1S/C26H30F4N6/c1-2-3-10-36-11-9-17(15-36)33-22-14-31-21(13-32-22)23-16(12-26(28,29)30)5-4-6-18-19(23)7-8-20-24(18)25(27)35-34-20/h7-8,13-14,17H,2-6,9-12,15H2,1H3,(H,32,33)(H,34,35)
InChIKeyKUPRYKIKVVWLNO-UHFFFAOYSA-N
MW502.56 g/mol
LogP5.87
Rot. Bonds7

About N-(1-butylpyrrolidin-3-yl)-5-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]pyrazin-2-amine

N-(1-butylpyrrolidin-3-yl)-5-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]pyrazin-2-amine (PubChem CID 170058913) has the molecular formula C26H30F4N6 and a molecular weight of 502.56 g/mol. Its IUPAC name is N-(1-butylpyrrolidin-3-yl)-5-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]pyrazin-2-amine.

Molecular Properties

Compound NameN-(1-butylpyrrolidin-3-yl)-5-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]pyrazin-2-amine
PubChem CID170058913
Molecular FormulaC26H30F4N6
Molecular Weight502.56 g/mol
Exact Mass502.25
IUPAC NameN-(1-butylpyrrolidin-3-yl)-5-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]pyrazin-2-amine
SMILESCCCCN1CCC(Nc2cnc(C3=C(CC(F)(F)F)CCCc4c3ccc3n[nH]c(F)c43)cn2)C1
InChIInChI=1S/C26H30F4N6/c1-2-3-10-36-11-9-17(15-36)33-22-14-31-21(13-32-22)23-16(12-26(28,29)30)5-4-6-18-19(23)7-8-20-24(18)25(27)35-34-20/h7-8,13-14,17H,2-6,9-12,15H2,1H3,(H,32,33)(H,34,35)
InChIKeyKUPRYKIKVVWLNO-UHFFFAOYSA-N
XLogP5.87
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-butylpyrrolidin-3-yl)-5-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]pyrazin-2-amine?
The IUPAC name of N-(1-butylpyrrolidin-3-yl)-5-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]pyrazin-2-amine (CID 170058913) is N-(1-butylpyrrolidin-3-yl)-5-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]pyrazin-2-amine.
What is the SMILES notation for N-(1-butylpyrrolidin-3-yl)-5-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]pyrazin-2-amine?
The canonical SMILES for N-(1-butylpyrrolidin-3-yl)-5-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]pyrazin-2-amine is CCCCN1CCC(Nc2cnc(C3=C(CC(F)(F)F)CCCc4c3ccc3n[nH]c(F)c43)cn2)C1.
What is the InChIKey of N-(1-butylpyrrolidin-3-yl)-5-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]pyrazin-2-amine?
The InChIKey is KUPRYKIKVVWLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N6/c1-2-3-10-36-11-9-17(15-36)33-22-14-31-21(13-32-22)23-16(12-26(28,29)30)5-4-6-18-19(23)7-8-20-24(18)25(27)35-34-20/h7-8,13-14,17H,2-6,9-12,15H2,1H3,(H,32,33)(H,34,35).
What are the key properties of N-(1-butylpyrrolidin-3-yl)-5-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]pyrazin-2-amine?
N-(1-butylpyrrolidin-3-yl)-5-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]pyrazin-2-amine has a molecular weight of 502.56 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butylpyrrolidin-3-yl)-5-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]pyrazin-2-amine is sourced from PubChem (CID 170058913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).