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-oxazole-2-carboxamide

C26H27F4N5O2 — CID 178011005

IUPACN-[(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-oxazole-2-carboxamide
SMILESC=C(c1nc(/C=C/CNC(=O)c2nc(C)co2)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12)C(F)(F)F
InChIInChI=1S/C26H27F4N5O2/c1-15-14-37-25(32-15)24(36)31-10-5-6-17-12-19-18(23(33-17)16(2)26(28,29)30)7-4-8-21(19)34-22-9-11-35(3)13-20(22)27/h4-8,12,14,20,22,34H,2,9-11,13H2,1,3H3,(H,31,36)/b6-5+/t20-,22+/m0/s1
InChIKeyONTOPBFTOBEHMY-KJXQILNXSA-N
MW517.53 g/mol
LogP5.00
Rot. Bonds7

About 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-oxazole-2-carboxamide

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-oxazole-2-carboxamide (PubChem CID 178011005) has the molecular formula C26H27F4N5O2 and a molecular weight of 517.53 g/mol. Its IUPAC name is 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-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[(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-oxazole-2-carboxamide
PubChem CID178011005
Molecular FormulaC26H27F4N5O2
Molecular Weight517.53 g/mol
Exact Mass517.21
IUPAC NameN-[(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-oxazole-2-carboxamide
SMILESC=C(c1nc(/C=C/CNC(=O)c2nc(C)co2)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12)C(F)(F)F
InChIInChI=1S/C26H27F4N5O2/c1-15-14-37-25(32-15)24(36)31-10-5-6-17-12-19-18(23(33-17)16(2)26(28,29)30)7-4-8-21(19)34-22-9-11-35(3)13-20(22)27/h4-8,12,14,20,22,34H,2,9-11,13H2,1,3H3,(H,31,36)/b6-5+/t20-,22+/m0/s1
InChIKeyONTOPBFTOBEHMY-KJXQILNXSA-N
XLogP5.00
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.53
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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-oxazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-oxazole-2-carboxamide?
The IUPAC name of 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-oxazole-2-carboxamide (CID 178011005) is 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-oxazole-2-carboxamide.
What is the SMILES notation for 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-oxazole-2-carboxamide?
The canonical SMILES for 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-oxazole-2-carboxamide is C=C(c1nc(/C=C/CNC(=O)c2nc(C)co2)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12)C(F)(F)F.
What is the InChIKey of 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-oxazole-2-carboxamide?
The InChIKey is ONTOPBFTOBEHMY-KJXQILNXSA-N. The full InChI is InChI=1S/C26H27F4N5O2/c1-15-14-37-25(32-15)24(36)31-10-5-6-17-12-19-18(23(33-17)16(2)26(28,29)30)7-4-8-21(19)34-22-9-11-35(3)13-20(22)27/h4-8,12,14,20,22,34H,2,9-11,13H2,1,3H3,(H,31,36)/b6-5+/t20-,22+/m0/s1.
What are the key properties of 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-oxazole-2-carboxamide?
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-oxazole-2-carboxamide has a molecular weight of 517.53 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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-oxazole-2-carboxamide is sourced from PubChem (CID 178011005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).