(1R,9R)-8-[6-(difluoromethyl)-2-pyridinyl]-1,11,11-trimethyl-N-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine

C30H35F2N7O — CID 171624658

IUPAC(1R,9R)-8-[6-(difluoromethyl)-2-pyridinyl]-1,11,11-trimethyl-N-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(Nc2ncc3c(n2)N(c2cccc(C(F)F)n2)[C@@H]2CC(C)(C)OC[C@]32C)cc1
InChIInChI=1S/C30H35F2N7O/c1-29(2)13-24-30(3,17-40-29)22-14-33-28(36-27(22)39(24)25-7-5-6-23(35-25)26(31)32)34-18-8-10-19(11-9-18)38-16-20-12-21(38)15-37(20)4/h5-11,14,20-21,24,26H,12-13,15-17H2,1-4H3,(H,33,34,36)/t20-,21-,24+,30+/m0/s1
InChIKeyGUEYSQFUBPUMIV-GJNOYUONSA-N
MW547.65 g/mol
LogP5.42
Rot. Bonds5

About (1R,9R)-8-[6-(difluoromethyl)-2-pyridinyl]-1,11,11-trimethyl-N-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine

(1R,9R)-8-[6-(difluoromethyl)-2-pyridinyl]-1,11,11-trimethyl-N-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine (PubChem CID 171624658) has the molecular formula C30H35F2N7O and a molecular weight of 547.65 g/mol. Its IUPAC name is (1R,9R)-8-[6-(difluoromethyl)-2-pyridinyl]-1,11,11-trimethyl-N-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine.

Molecular Properties

Compound Name(1R,9R)-8-[6-(difluoromethyl)-2-pyridinyl]-1,11,11-trimethyl-N-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
PubChem CID171624658
Molecular FormulaC30H35F2N7O
Molecular Weight547.65 g/mol
Exact Mass547.29
IUPAC Name(1R,9R)-8-[6-(difluoromethyl)-2-pyridinyl]-1,11,11-trimethyl-N-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(Nc2ncc3c(n2)N(c2cccc(C(F)F)n2)[C@@H]2CC(C)(C)OC[C@]32C)cc1
InChIInChI=1S/C30H35F2N7O/c1-29(2)13-24-30(3,17-40-29)22-14-33-28(36-27(22)39(24)25-7-5-6-23(35-25)26(31)32)34-18-8-10-19(11-9-18)38-16-20-12-21(38)15-37(20)4/h5-11,14,20-21,24,26H,12-13,15-17H2,1-4H3,(H,33,34,36)/t20-,21-,24+,30+/m0/s1
InChIKeyGUEYSQFUBPUMIV-GJNOYUONSA-N
XLogP5.42
TPSA69.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,9R)-8-[6-(difluoromethyl)-2-pyridinyl]-1,11,11-trimethyl-N-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R)-8-[6-(difluoromethyl)-2-pyridinyl]-1,11,11-trimethyl-N-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?
The IUPAC name of (1R,9R)-8-[6-(difluoromethyl)-2-pyridinyl]-1,11,11-trimethyl-N-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine (CID 171624658) is (1R,9R)-8-[6-(difluoromethyl)-2-pyridinyl]-1,11,11-trimethyl-N-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine.
What is the SMILES notation for (1R,9R)-8-[6-(difluoromethyl)-2-pyridinyl]-1,11,11-trimethyl-N-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?
The canonical SMILES for (1R,9R)-8-[6-(difluoromethyl)-2-pyridinyl]-1,11,11-trimethyl-N-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine is CN1C[C@@H]2C[C@H]1CN2c1ccc(Nc2ncc3c(n2)N(c2cccc(C(F)F)n2)[C@@H]2CC(C)(C)OC[C@]32C)cc1.
What is the InChIKey of (1R,9R)-8-[6-(difluoromethyl)-2-pyridinyl]-1,11,11-trimethyl-N-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?
The InChIKey is GUEYSQFUBPUMIV-GJNOYUONSA-N. The full InChI is InChI=1S/C30H35F2N7O/c1-29(2)13-24-30(3,17-40-29)22-14-33-28(36-27(22)39(24)25-7-5-6-23(35-25)26(31)32)34-18-8-10-19(11-9-18)38-16-20-12-21(38)15-37(20)4/h5-11,14,20-21,24,26H,12-13,15-17H2,1-4H3,(H,33,34,36)/t20-,21-,24+,30+/m0/s1.
What are the key properties of (1R,9R)-8-[6-(difluoromethyl)-2-pyridinyl]-1,11,11-trimethyl-N-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?
(1R,9R)-8-[6-(difluoromethyl)-2-pyridinyl]-1,11,11-trimethyl-N-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine has a molecular weight of 547.65 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-8-[6-(difluoromethyl)-2-pyridinyl]-1,11,11-trimethyl-N-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine is sourced from PubChem (CID 171624658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).