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

C25H27F5N6 — CID 166931001

IUPACN-[1-(3-fluoropropyl)pyrrolidin-3-yl]-5-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]pyrazin-2-amine
SMILESFCCCN1CCC(Nc2cnc(C3=C(CC(F)(F)F)CCCc4c3ccc3n[nH]c(F)c43)cn2)C1
InChIInChI=1S/C25H27F5N6/c26-8-2-9-36-10-7-16(14-36)33-21-13-31-20(12-32-21)22-15(11-25(28,29)30)3-1-4-17-18(22)5-6-19-23(17)24(27)35-34-19/h5-6,12-13,16H,1-4,7-11,14H2,(H,32,33)(H,34,35)
InChIKeyCYWOABAOJWMOCT-UHFFFAOYSA-N
MW506.52 g/mol
LogP5.43
Rot. Bonds7

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

N-[1-(3-fluoropropyl)pyrrolidin-3-yl]-5-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]pyrazin-2-amine (PubChem CID 166931001) has the molecular formula C25H27F5N6 and a molecular weight of 506.52 g/mol. Its IUPAC name is N-[1-(3-fluoropropyl)pyrrolidin-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-(3-fluoropropyl)pyrrolidin-3-yl]-5-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]pyrazin-2-amine
PubChem CID166931001
Molecular FormulaC25H27F5N6
Molecular Weight506.52 g/mol
Exact Mass506.22
IUPAC NameN-[1-(3-fluoropropyl)pyrrolidin-3-yl]-5-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]pyrazin-2-amine
SMILESFCCCN1CCC(Nc2cnc(C3=C(CC(F)(F)F)CCCc4c3ccc3n[nH]c(F)c43)cn2)C1
InChIInChI=1S/C25H27F5N6/c26-8-2-9-36-10-7-16(14-36)33-21-13-31-20(12-32-21)22-15(11-25(28,29)30)3-1-4-17-18(22)5-6-19-23(17)24(27)35-34-19/h5-6,12-13,16H,1-4,7-11,14H2,(H,32,33)(H,34,35)
InChIKeyCYWOABAOJWMOCT-UHFFFAOYSA-N
XLogP5.43
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.52
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
N-(azetidin-3-yl)-6-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]-5-isocyanopyridin-3-amine
CID 169008747
5-[(8R)-1-fluoro-8-methyl-7-(2,2,2-trifluoroethyl)-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrazin-2-amine
CID 139374276
2-(7-ethyl-3,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl)-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine
CID 170058909
N-[1-(3-fluoropropyl)azetidin-3-yl]-5-[(6S)-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrazin-2-amine
CID 146518517
1-[4-[1-fluoro-7-(3-methylbutyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidine-4-carbaldehyde
CID 170705689
6-[(1S,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine
CID 166473174
5-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylpyridin-2-amine
CID 166841588
3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128922
2-cyclopropyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-amine
CID 133300100
6-[(1S,3R)-2-(2,2-difluoro-2-phosphanylethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine
CID 170365495
6-bromo-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 134520866

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoropropyl)pyrrolidin-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-(3-fluoropropyl)pyrrolidin-3-yl]-5-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]pyrazin-2-amine (CID 166931001) is N-[1-(3-fluoropropyl)pyrrolidin-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-(3-fluoropropyl)pyrrolidin-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-(3-fluoropropyl)pyrrolidin-3-yl]-5-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]pyrazin-2-amine is FCCCN1CCC(Nc2cnc(C3=C(CC(F)(F)F)CCCc4c3ccc3n[nH]c(F)c43)cn2)C1.
What is the InChIKey of N-[1-(3-fluoropropyl)pyrrolidin-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 CYWOABAOJWMOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F5N6/c26-8-2-9-36-10-7-16(14-36)33-21-13-31-20(12-32-21)22-15(11-25(28,29)30)3-1-4-17-18(22)5-6-19-23(17)24(27)35-34-19/h5-6,12-13,16H,1-4,7-11,14H2,(H,32,33)(H,34,35).
What are the key properties of N-[1-(3-fluoropropyl)pyrrolidin-3-yl]-5-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]pyrazin-2-amine?
N-[1-(3-fluoropropyl)pyrrolidin-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 506.52 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoropropyl)pyrrolidin-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 166931001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).