2-methylpropyl 5-amino-4-[[3-[3-[7-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propoxy]-5-methylcyclohexa-1,3-dien-1-yl]methylamino]-5-oxopentanoate

C46H56F4N10O5 — CID 167206984

IUPAC2-methylpropyl 5-amino-4-[[3-[3-[7-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propoxy]-5-methylcyclohexa-1,3-dien-1-yl]methylamino]-5-oxopentanoate
SMILESCC(C)COC(=O)CCC(NCC1=CC(OCCCN2CC3(CCN(c4nc(-c5ccc(C(=O)Nc6cc(C(F)(F)F)ccn6)cc5F)c5c(N)nccn45)CC3)C2)=CC(C)C1)C(N)=O
InChIInChI=1S/C46H56F4N10O5/c1-28(2)25-65-38(61)8-7-36(42(52)62)55-24-30-19-29(3)20-33(21-30)64-18-4-14-58-26-45(27-58)10-15-59(16-11-45)44-57-39(40-41(51)54-13-17-60(40)44)34-6-5-31(22-35(34)47)43(63)56-37-23-32(9-12-53-37)46(48,49)50/h5-6,9,12-13,17,20-23,28-29,36,55H,4,7-8,10-11,14-16,18-19,24-27H2,1-3H3,(H2,51,54)(H2,52,62)(H,53,56,63)
InChIKeyNYHDBNGWEQKDQG-UHFFFAOYSA-N
MW905.01 g/mol
LogP6.37
Rot. Bonds18

About 2-methylpropyl 5-amino-4-[[3-[3-[7-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propoxy]-5-methylcyclohexa-1,3-dien-1-yl]methylamino]-5-oxopentanoate

2-methylpropyl 5-amino-4-[[3-[3-[7-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propoxy]-5-methylcyclohexa-1,3-dien-1-yl]methylamino]-5-oxopentanoate (PubChem CID 167206984) has the molecular formula C46H56F4N10O5 and a molecular weight of 905.01 g/mol. Its IUPAC name is 2-methylpropyl 5-amino-4-[[3-[3-[7-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propoxy]-5-methylcyclohexa-1,3-dien-1-yl]methylamino]-5-oxopentanoate.

Molecular Properties

Compound Name2-methylpropyl 5-amino-4-[[3-[3-[7-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propoxy]-5-methylcyclohexa-1,3-dien-1-yl]methylamino]-5-oxopentanoate
PubChem CID167206984
Molecular FormulaC46H56F4N10O5
Molecular Weight905.01 g/mol
Exact Mass904.44
IUPAC Name2-methylpropyl 5-amino-4-[[3-[3-[7-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propoxy]-5-methylcyclohexa-1,3-dien-1-yl]methylamino]-5-oxopentanoate
SMILESCC(C)COC(=O)CCC(NCC1=CC(OCCCN2CC3(CCN(c4nc(-c5ccc(C(=O)Nc6cc(C(F)(F)F)ccn6)cc5F)c5c(N)nccn45)CC3)C2)=CC(C)C1)C(N)=O
InChIInChI=1S/C46H56F4N10O5/c1-28(2)25-65-38(61)8-7-36(42(52)62)55-24-30-19-29(3)20-33(21-30)64-18-4-14-58-26-45(27-58)10-15-59(16-11-45)44-57-39(40-41(51)54-13-17-60(40)44)34-6-5-31(22-35(34)47)43(63)56-37-23-32(9-12-53-37)46(48,49)50/h5-6,9,12-13,17,20-23,28-29,36,55H,4,7-8,10-11,14-16,18-19,24-27H2,1-3H3,(H2,51,54)(H2,52,62)(H,53,56,63)
InChIKeyNYHDBNGWEQKDQG-UHFFFAOYSA-N
XLogP6.37
TPSA195.33 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.01
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methylpropyl 5-amino-4-[[3-[3-[7-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propoxy]-5-methylcyclohexa-1,3-dien-1-yl]methylamino]-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-amino-4-[[3-[3-[7-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propoxy]-5-methylcyclohexa-1,3-dien-1-yl]methylamino]-5-oxopentanoate?
The IUPAC name of 2-methylpropyl 5-amino-4-[[3-[3-[7-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propoxy]-5-methylcyclohexa-1,3-dien-1-yl]methylamino]-5-oxopentanoate (CID 167206984) is 2-methylpropyl 5-amino-4-[[3-[3-[7-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propoxy]-5-methylcyclohexa-1,3-dien-1-yl]methylamino]-5-oxopentanoate.
What is the SMILES notation for 2-methylpropyl 5-amino-4-[[3-[3-[7-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propoxy]-5-methylcyclohexa-1,3-dien-1-yl]methylamino]-5-oxopentanoate?
The canonical SMILES for 2-methylpropyl 5-amino-4-[[3-[3-[7-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propoxy]-5-methylcyclohexa-1,3-dien-1-yl]methylamino]-5-oxopentanoate is CC(C)COC(=O)CCC(NCC1=CC(OCCCN2CC3(CCN(c4nc(-c5ccc(C(=O)Nc6cc(C(F)(F)F)ccn6)cc5F)c5c(N)nccn45)CC3)C2)=CC(C)C1)C(N)=O.
What is the InChIKey of 2-methylpropyl 5-amino-4-[[3-[3-[7-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propoxy]-5-methylcyclohexa-1,3-dien-1-yl]methylamino]-5-oxopentanoate?
The InChIKey is NYHDBNGWEQKDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56F4N10O5/c1-28(2)25-65-38(61)8-7-36(42(52)62)55-24-30-19-29(3)20-33(21-30)64-18-4-14-58-26-45(27-58)10-15-59(16-11-45)44-57-39(40-41(51)54-13-17-60(40)44)34-6-5-31(22-35(34)47)43(63)56-37-23-32(9-12-53-37)46(48,49)50/h5-6,9,12-13,17,20-23,28-29,36,55H,4,7-8,10-11,14-16,18-19,24-27H2,1-3H3,(H2,51,54)(H2,52,62)(H,53,56,63).
What are the key properties of 2-methylpropyl 5-amino-4-[[3-[3-[7-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propoxy]-5-methylcyclohexa-1,3-dien-1-yl]methylamino]-5-oxopentanoate?
2-methylpropyl 5-amino-4-[[3-[3-[7-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propoxy]-5-methylcyclohexa-1,3-dien-1-yl]methylamino]-5-oxopentanoate has a molecular weight of 905.01 g/mol, XLogP of 6.37, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-amino-4-[[3-[3-[7-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propoxy]-5-methylcyclohexa-1,3-dien-1-yl]methylamino]-5-oxopentanoate is sourced from PubChem (CID 167206984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).