(11R,15S)-5-anilino-3-[[4-[5-[difluoro(iodo)methyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one

C30H26F2IN7O — CID 148735450

IUPAC(11R,15S)-5-anilino-3-[[4-[5-[difluoro(iodo)methyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one
SMILESCN1C(=O)c2c(Nc3ccccc3)nn(Cc3ccc(-c4ccc(C(F)(F)I)cn4)cc3)c2N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C30H26F2IN7O/c1-38-28(41)25-26(35-21-6-3-2-4-7-21)37-39(27(25)40-24-9-5-8-23(24)36-29(38)40)17-18-10-12-19(13-11-18)22-15-14-20(16-34-22)30(31,32)33/h2-4,6-7,10-16,23-24H,5,8-9,17H2,1H3,(H,35,37)/t23-,24+/m1/s1
InChIKeyOBUNDFTUMZCTEY-RPWUZVMVSA-N
MW665.49 g/mol
LogP6.40
Rot. Bonds6

About (11R,15S)-5-anilino-3-[[4-[5-[difluoro(iodo)methyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one

(11R,15S)-5-anilino-3-[[4-[5-[difluoro(iodo)methyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one (PubChem CID 148735450) has the molecular formula C30H26F2IN7O and a molecular weight of 665.49 g/mol. Its IUPAC name is (11R,15S)-5-anilino-3-[[4-[5-[difluoro(iodo)methyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one.

Molecular Properties

Compound Name(11R,15S)-5-anilino-3-[[4-[5-[difluoro(iodo)methyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one
PubChem CID148735450
Molecular FormulaC30H26F2IN7O
Molecular Weight665.49 g/mol
Exact Mass665.12
IUPAC Name(11R,15S)-5-anilino-3-[[4-[5-[difluoro(iodo)methyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one
SMILESCN1C(=O)c2c(Nc3ccccc3)nn(Cc3ccc(-c4ccc(C(F)(F)I)cn4)cc3)c2N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C30H26F2IN7O/c1-38-28(41)25-26(35-21-6-3-2-4-7-21)37-39(27(25)40-24-9-5-8-23(24)36-29(38)40)17-18-10-12-19(13-11-18)22-15-14-20(16-34-22)30(31,32)33/h2-4,6-7,10-16,23-24H,5,8-9,17H2,1H3,(H,35,37)/t23-,24+/m1/s1
InChIKeyOBUNDFTUMZCTEY-RPWUZVMVSA-N
XLogP6.40
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.49
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (11R,15S)-5-anilino-3-[[4-[5-[difluoro(iodo)methyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one with MolForge

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Related Compounds

Lenrispodun
CID 42639643
Lenrispodun Phosphate
CID 72704434
(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 11988837
(11R,15S)-5-anilino-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 11988967
CID 11989101
CID 11989101
(11R,15S)-5-anilino-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 42639959
(11R,15S)-5-anilino-4-[[4-(3-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 42640117
(11R,15S)-5-anilino-4-[[4-(4-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 42640266
(11R,15S)-5-anilino-4-[[4-(4-fluorophenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 42640268
CID 42640446
CID 42640446
7-(Difluoromethyl)-5-(4-methylphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 1094006
7-(difluoromethyl)-3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 2945472

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-anilino-3-[[4-[5-[difluoro(iodo)methyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one?
The IUPAC name of (11R,15S)-5-anilino-3-[[4-[5-[difluoro(iodo)methyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one (CID 148735450) is (11R,15S)-5-anilino-3-[[4-[5-[difluoro(iodo)methyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one.
What is the SMILES notation for (11R,15S)-5-anilino-3-[[4-[5-[difluoro(iodo)methyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one?
The canonical SMILES for (11R,15S)-5-anilino-3-[[4-[5-[difluoro(iodo)methyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one is CN1C(=O)c2c(Nc3ccccc3)nn(Cc3ccc(-c4ccc(C(F)(F)I)cn4)cc3)c2N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-5-anilino-3-[[4-[5-[difluoro(iodo)methyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one?
The InChIKey is OBUNDFTUMZCTEY-RPWUZVMVSA-N. The full InChI is InChI=1S/C30H26F2IN7O/c1-38-28(41)25-26(35-21-6-3-2-4-7-21)37-39(27(25)40-24-9-5-8-23(24)36-29(38)40)17-18-10-12-19(13-11-18)22-15-14-20(16-34-22)30(31,32)33/h2-4,6-7,10-16,23-24H,5,8-9,17H2,1H3,(H,35,37)/t23-,24+/m1/s1.
What are the key properties of (11R,15S)-5-anilino-3-[[4-[5-[difluoro(iodo)methyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one?
(11R,15S)-5-anilino-3-[[4-[5-[difluoro(iodo)methyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one has a molecular weight of 665.49 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-5-anilino-3-[[4-[5-[difluoro(iodo)methyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one is sourced from PubChem (CID 148735450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).