N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine

C22H22F4N4O — CID 178009876

IUPACN-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine
SMILESC=C(c1nc(-c2cc(C)no2)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12)C(F)(F)F
InChIInChI=1S/C22H22F4N4O/c1-12-9-20(31-29-12)19-10-15-14(21(28-19)13(2)22(24,25)26)5-4-6-17(15)27-18-7-8-30(3)11-16(18)23/h4-6,9-10,16,18,27H,2,7-8,11H2,1,3H3/t16-,18+/m0/s1
InChIKeyCTOYMZTXRMAVRP-FUHWJXTLSA-N
MW434.44 g/mol
LogP5.23
Rot. Bonds4

About N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine

N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine (PubChem CID 178009876) has the molecular formula C22H22F4N4O and a molecular weight of 434.44 g/mol. Its IUPAC name is N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine.

Molecular Properties

Compound NameN-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine
PubChem CID178009876
Molecular FormulaC22H22F4N4O
Molecular Weight434.44 g/mol
Exact Mass434.17
IUPAC NameN-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine
SMILESC=C(c1nc(-c2cc(C)no2)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12)C(F)(F)F
InChIInChI=1S/C22H22F4N4O/c1-12-9-20(31-29-12)19-10-15-14(21(28-19)13(2)22(24,25)26)5-4-6-17(15)27-18-7-8-30(3)11-16(18)23/h4-6,9-10,16,18,27H,2,7-8,11H2,1,3H3/t16-,18+/m0/s1
InChIKeyCTOYMZTXRMAVRP-FUHWJXTLSA-N
XLogP5.23
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine with MolForge

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Related Compounds

5-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 178010372
[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]iodanuidylformic acid
CID 178010492
N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-4-methyl-1,3-oxazol-2-amine
CID 178010978
N-[4-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]cyclohex-3-en-1-yl]cyclopropanecarboxamide
CID 178011430
N-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1,3-thiazole-5-carboxamide
CID 178011545
cis-(1R,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide
CID 178011574
3-N-cyclopentyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine
CID 178011238
3-acetamido-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]pyrazolidine-4-carboxamide
CID 178011608
5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine
CID 178010756
cis-(1S,2R)-2-(cyanomethyl)-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropane-1-carboxamide
CID 178010426
3-chloro-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-5-amine
CID 178011276
N-(3-fluoro-1-methylpiperidin-4-yl)-2-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712264

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine?
The IUPAC name of N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine (CID 178009876) is N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine.
What is the SMILES notation for N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine?
The canonical SMILES for N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine is C=C(c1nc(-c2cc(C)no2)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12)C(F)(F)F.
What is the InChIKey of N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine?
The InChIKey is CTOYMZTXRMAVRP-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H22F4N4O/c1-12-9-20(31-29-12)19-10-15-14(21(28-19)13(2)22(24,25)26)5-4-6-17(15)27-18-7-8-30(3)11-16(18)23/h4-6,9-10,16,18,27H,2,7-8,11H2,1,3H3/t16-,18+/m0/s1.
What are the key properties of N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine?
N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine has a molecular weight of 434.44 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine is sourced from PubChem (CID 178009876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).