N-methyl-4-[3-methyl-1-[6-[(2S)-2-[7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1-(2-propan-2-yl-3-pyridinyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]cyclopropyl]-2-propan-2-yl-3-pyridinyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]benzamide

C51H54F3N11O — CID 154970498

IUPACN-methyl-4-[3-methyl-1-[6-[(2S)-2-[7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1-(2-propan-2-yl-3-pyridinyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]cyclopropyl]-2-propan-2-yl-3-pyridinyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]benzamide
SMILESCNC(=O)c1ccc(N2CCn3c(C)nc(-c4ccc(C5C[C@@H]5c5nc(-c6cccnc6C(C)C)c6n5CCN(c5ccc(-c7nc(C(F)(F)F)cn7C)cc5)C6)nc4C(C)C)c3C2)cc1
InChIInChI=1S/C51H54F3N11O/c1-29(2)44-36(9-8-20-56-44)47-42-27-63(34-14-10-32(11-15-34)48-59-43(28-61(48)7)51(52,53)54)22-24-65(42)49(60-47)39-25-38(39)40-19-18-37(45(58-40)30(3)4)46-41-26-62(21-23-64(41)31(5)57-46)35-16-12-33(13-17-35)50(66)55-6/h8-20,28-30,38-39H,21-27H2,1-7H3,(H,55,66)/t38?,39-/m0/s1
InChIKeyDGIFXQSGQHWTRM-RVFUZGKFSA-N
MW894.06 g/mol
LogP9.85
Rot. Bonds10

About N-methyl-4-[3-methyl-1-[6-[(2S)-2-[7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1-(2-propan-2-yl-3-pyridinyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]cyclopropyl]-2-propan-2-yl-3-pyridinyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]benzamide

N-methyl-4-[3-methyl-1-[6-[(2S)-2-[7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1-(2-propan-2-yl-3-pyridinyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]cyclopropyl]-2-propan-2-yl-3-pyridinyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]benzamide (PubChem CID 154970498) has the molecular formula C51H54F3N11O and a molecular weight of 894.06 g/mol. Its IUPAC name is N-methyl-4-[3-methyl-1-[6-[(2S)-2-[7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1-(2-propan-2-yl-3-pyridinyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]cyclopropyl]-2-propan-2-yl-3-pyridinyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[3-methyl-1-[6-[(2S)-2-[7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1-(2-propan-2-yl-3-pyridinyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]cyclopropyl]-2-propan-2-yl-3-pyridinyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]benzamide
PubChem CID154970498
Molecular FormulaC51H54F3N11O
Molecular Weight894.06 g/mol
Exact Mass893.45
IUPAC NameN-methyl-4-[3-methyl-1-[6-[(2S)-2-[7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1-(2-propan-2-yl-3-pyridinyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]cyclopropyl]-2-propan-2-yl-3-pyridinyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]benzamide
SMILESCNC(=O)c1ccc(N2CCn3c(C)nc(-c4ccc(C5C[C@@H]5c5nc(-c6cccnc6C(C)C)c6n5CCN(c5ccc(-c7nc(C(F)(F)F)cn7C)cc5)C6)nc4C(C)C)c3C2)cc1
InChIInChI=1S/C51H54F3N11O/c1-29(2)44-36(9-8-20-56-44)47-42-27-63(34-14-10-32(11-15-34)48-59-43(28-61(48)7)51(52,53)54)22-24-65(42)49(60-47)39-25-38(39)40-19-18-37(45(58-40)30(3)4)46-41-26-62(21-23-64(41)31(5)57-46)35-16-12-33(13-17-35)50(66)55-6/h8-20,28-30,38-39H,21-27H2,1-7H3,(H,55,66)/t38?,39-/m0/s1
InChIKeyDGIFXQSGQHWTRM-RVFUZGKFSA-N
XLogP9.85
TPSA114.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.06
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-methyl-1-[6-[(2S)-2-[7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1-(2-propan-2-yl-3-pyridinyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]cyclopropyl]-2-propan-2-yl-3-pyridinyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]benzamide?
The IUPAC name of N-methyl-4-[3-methyl-1-[6-[(2S)-2-[7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1-(2-propan-2-yl-3-pyridinyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]cyclopropyl]-2-propan-2-yl-3-pyridinyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]benzamide (CID 154970498) is N-methyl-4-[3-methyl-1-[6-[(2S)-2-[7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1-(2-propan-2-yl-3-pyridinyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]cyclopropyl]-2-propan-2-yl-3-pyridinyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]benzamide.
What is the SMILES notation for N-methyl-4-[3-methyl-1-[6-[(2S)-2-[7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1-(2-propan-2-yl-3-pyridinyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]cyclopropyl]-2-propan-2-yl-3-pyridinyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]benzamide?
The canonical SMILES for N-methyl-4-[3-methyl-1-[6-[(2S)-2-[7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1-(2-propan-2-yl-3-pyridinyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]cyclopropyl]-2-propan-2-yl-3-pyridinyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]benzamide is CNC(=O)c1ccc(N2CCn3c(C)nc(-c4ccc(C5C[C@@H]5c5nc(-c6cccnc6C(C)C)c6n5CCN(c5ccc(-c7nc(C(F)(F)F)cn7C)cc5)C6)nc4C(C)C)c3C2)cc1.
What is the InChIKey of N-methyl-4-[3-methyl-1-[6-[(2S)-2-[7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1-(2-propan-2-yl-3-pyridinyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]cyclopropyl]-2-propan-2-yl-3-pyridinyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]benzamide?
The InChIKey is DGIFXQSGQHWTRM-RVFUZGKFSA-N. The full InChI is InChI=1S/C51H54F3N11O/c1-29(2)44-36(9-8-20-56-44)47-42-27-63(34-14-10-32(11-15-34)48-59-43(28-61(48)7)51(52,53)54)22-24-65(42)49(60-47)39-25-38(39)40-19-18-37(45(58-40)30(3)4)46-41-26-62(21-23-64(41)31(5)57-46)35-16-12-33(13-17-35)50(66)55-6/h8-20,28-30,38-39H,21-27H2,1-7H3,(H,55,66)/t38?,39-/m0/s1.
What are the key properties of N-methyl-4-[3-methyl-1-[6-[(2S)-2-[7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1-(2-propan-2-yl-3-pyridinyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]cyclopropyl]-2-propan-2-yl-3-pyridinyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]benzamide?
N-methyl-4-[3-methyl-1-[6-[(2S)-2-[7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1-(2-propan-2-yl-3-pyridinyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]cyclopropyl]-2-propan-2-yl-3-pyridinyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]benzamide has a molecular weight of 894.06 g/mol, XLogP of 9.85, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-methyl-1-[6-[(2S)-2-[7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1-(2-propan-2-yl-3-pyridinyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]cyclopropyl]-2-propan-2-yl-3-pyridinyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]benzamide is sourced from PubChem (CID 154970498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).