7-[2-fluoro-5-[[6-[[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]methylamino]methyl]-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

C49H38F8N12O5 — CID 123746440

IUPAC7-[2-fluoro-5-[[6-[[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]methylamino]methyl]-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESNC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)c1cc(Cc3n[nH]c(=O)c4cc(CNCc5nc(C(F)(F)F)n6c5CN(C(=O)c5cc(Cc7n[nH]c(=O)c8ccccc78)ccc5F)CC6)ccc34)ccc1F)CC2
InChIInChI=1S/C49H38F8N12O5/c50-33-9-6-24(18-35-27-3-1-2-4-29(27)42(71)64-62-35)15-31(33)44(73)66-11-13-68-38(22-66)37(60-46(68)48(52,53)54)21-59-20-26-5-8-28-30(17-26)43(72)65-63-36(28)19-25-7-10-34(51)32(16-25)45(74)67-12-14-69-39(23-67)40(41(58)70)61-47(69)49(55,56)57/h1-10,15-17,59H,11-14,18-23H2,(H2,58,70)(H,64,71)(H,65,72)
InChIKeyKLPCSRKLDHSJAI-UHFFFAOYSA-N
MW1026.91 g/mol
LogP5.75
Rot. Bonds11

About 7-[2-fluoro-5-[[6-[[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]methylamino]methyl]-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

7-[2-fluoro-5-[[6-[[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]methylamino]methyl]-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (PubChem CID 123746440) has the molecular formula C49H38F8N12O5 and a molecular weight of 1026.91 g/mol. Its IUPAC name is 7-[2-fluoro-5-[[6-[[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]methylamino]methyl]-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.

Molecular Properties

Compound Name7-[2-fluoro-5-[[6-[[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]methylamino]methyl]-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
PubChem CID123746440
Molecular FormulaC49H38F8N12O5
Molecular Weight1026.91 g/mol
Exact Mass1026.30
IUPAC Name7-[2-fluoro-5-[[6-[[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]methylamino]methyl]-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESNC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)c1cc(Cc3n[nH]c(=O)c4cc(CNCc5nc(C(F)(F)F)n6c5CN(C(=O)c5cc(Cc7n[nH]c(=O)c8ccccc78)ccc5F)CC6)ccc34)ccc1F)CC2
InChIInChI=1S/C49H38F8N12O5/c50-33-9-6-24(18-35-27-3-1-2-4-29(27)42(71)64-62-35)15-31(33)44(73)66-11-13-68-38(22-66)37(60-46(68)48(52,53)54)21-59-20-26-5-8-28-30(17-26)43(72)65-63-36(28)19-25-7-10-34(51)32(16-25)45(74)67-12-14-69-39(23-67)40(41(58)70)61-47(69)49(55,56)57/h1-10,15-17,59H,11-14,18-23H2,(H2,58,70)(H,64,71)(H,65,72)
InChIKeyKLPCSRKLDHSJAI-UHFFFAOYSA-N
XLogP5.75
TPSA222.88 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.91
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 7-[2-fluoro-5-[[6-[[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]methylamino]methyl]-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide with MolForge

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[methyl(naphthalene-1-carbonyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
CID 11956230
2-[methyl(naphthalene-1-carbonyl)amino]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
CID 11956281
4-[[4-fluoro-3-[1-(methylaminomethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 56832572
7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 56832573
7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 56832628
4-[[4-fluoro-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 56832684
4-[[4-fluoro-3-[1-(morpholine-4-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 56832685
N-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 56832686
7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N,N-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 56832687
N-(cyclopropylmethyl)-7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 56832734
7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonitrile
CID 56832735
N-ethyl-7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 56833306

Frequently Asked Questions

What is the IUPAC name of 7-[2-fluoro-5-[[6-[[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]methylamino]methyl]-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The IUPAC name of 7-[2-fluoro-5-[[6-[[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]methylamino]methyl]-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (CID 123746440) is 7-[2-fluoro-5-[[6-[[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]methylamino]methyl]-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.
What is the SMILES notation for 7-[2-fluoro-5-[[6-[[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]methylamino]methyl]-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The canonical SMILES for 7-[2-fluoro-5-[[6-[[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]methylamino]methyl]-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is NC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)c1cc(Cc3n[nH]c(=O)c4cc(CNCc5nc(C(F)(F)F)n6c5CN(C(=O)c5cc(Cc7n[nH]c(=O)c8ccccc78)ccc5F)CC6)ccc34)ccc1F)CC2.
What is the InChIKey of 7-[2-fluoro-5-[[6-[[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]methylamino]methyl]-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The InChIKey is KLPCSRKLDHSJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38F8N12O5/c50-33-9-6-24(18-35-27-3-1-2-4-29(27)42(71)64-62-35)15-31(33)44(73)66-11-13-68-38(22-66)37(60-46(68)48(52,53)54)21-59-20-26-5-8-28-30(17-26)43(72)65-63-36(28)19-25-7-10-34(51)32(16-25)45(74)67-12-14-69-39(23-67)40(41(58)70)61-47(69)49(55,56)57/h1-10,15-17,59H,11-14,18-23H2,(H2,58,70)(H,64,71)(H,65,72).
What are the key properties of 7-[2-fluoro-5-[[6-[[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]methylamino]methyl]-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
7-[2-fluoro-5-[[6-[[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]methylamino]methyl]-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide has a molecular weight of 1026.91 g/mol, XLogP of 5.75, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-fluoro-5-[[6-[[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]methylamino]methyl]-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is sourced from PubChem (CID 123746440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).