N-[5-fluoro-2-methoxy-4-[8-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]-4-methoxy-1-methylindole-2-carboxamide

C30H30FN5O4 — CID 53345313

IUPACN-[5-fluoro-2-methoxy-4-[8-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]-4-methoxy-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2nc(C3CCOCC3)n3ccnc(C)c23)c(F)cc1NC(=O)c1cc2c(OC)cccc2n1C
InChIInChI=1S/C30H30FN5O4/c1-17-28-27(34-29(36(28)11-10-32-17)18-8-12-40-13-9-18)19-15-26(39-4)22(16-21(19)31)33-30(37)24-14-20-23(35(24)2)6-5-7-25(20)38-3/h5-7,10-11,14-16,18H,8-9,12-13H2,1-4H3,(H,33,37)
InChIKeyWALBFPIPIZXVML-UHFFFAOYSA-N
MW543.60 g/mol
LogP5.50
Rot. Bonds6

About N-[5-fluoro-2-methoxy-4-[8-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]-4-methoxy-1-methylindole-2-carboxamide

N-[5-fluoro-2-methoxy-4-[8-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]-4-methoxy-1-methylindole-2-carboxamide (PubChem CID 53345313) has the molecular formula C30H30FN5O4 and a molecular weight of 543.60 g/mol. Its IUPAC name is N-[5-fluoro-2-methoxy-4-[8-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]-4-methoxy-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[5-fluoro-2-methoxy-4-[8-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]-4-methoxy-1-methylindole-2-carboxamide
PubChem CID53345313
Molecular FormulaC30H30FN5O4
Molecular Weight543.60 g/mol
Exact Mass543.23
IUPAC NameN-[5-fluoro-2-methoxy-4-[8-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]-4-methoxy-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2nc(C3CCOCC3)n3ccnc(C)c23)c(F)cc1NC(=O)c1cc2c(OC)cccc2n1C
InChIInChI=1S/C30H30FN5O4/c1-17-28-27(34-29(36(28)11-10-32-17)18-8-12-40-13-9-18)19-15-26(39-4)22(16-21(19)31)33-30(37)24-14-20-23(35(24)2)6-5-7-25(20)38-3/h5-7,10-11,14-16,18H,8-9,12-13H2,1-4H3,(H,33,37)
InChIKeyWALBFPIPIZXVML-UHFFFAOYSA-N
XLogP5.50
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.60
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-2-methoxy-4-[8-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]-4-methoxy-1-methylindole-2-carboxamide?
The IUPAC name of N-[5-fluoro-2-methoxy-4-[8-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]-4-methoxy-1-methylindole-2-carboxamide (CID 53345313) is N-[5-fluoro-2-methoxy-4-[8-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]-4-methoxy-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[5-fluoro-2-methoxy-4-[8-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]-4-methoxy-1-methylindole-2-carboxamide?
The canonical SMILES for N-[5-fluoro-2-methoxy-4-[8-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]-4-methoxy-1-methylindole-2-carboxamide is COc1cc(-c2nc(C3CCOCC3)n3ccnc(C)c23)c(F)cc1NC(=O)c1cc2c(OC)cccc2n1C.
What is the InChIKey of N-[5-fluoro-2-methoxy-4-[8-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]-4-methoxy-1-methylindole-2-carboxamide?
The InChIKey is WALBFPIPIZXVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O4/c1-17-28-27(34-29(36(28)11-10-32-17)18-8-12-40-13-9-18)19-15-26(39-4)22(16-21(19)31)33-30(37)24-14-20-23(35(24)2)6-5-7-25(20)38-3/h5-7,10-11,14-16,18H,8-9,12-13H2,1-4H3,(H,33,37).
What are the key properties of N-[5-fluoro-2-methoxy-4-[8-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]-4-methoxy-1-methylindole-2-carboxamide?
N-[5-fluoro-2-methoxy-4-[8-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]-4-methoxy-1-methylindole-2-carboxamide has a molecular weight of 543.60 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-2-methoxy-4-[8-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]-4-methoxy-1-methylindole-2-carboxamide is sourced from PubChem (CID 53345313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).