1-[(2R)-24,24,29-trifluoro-2,6-dimethyl-7,12-dioxo-3,5,6,13,19-pentazapentacyclo[23.3.1.119,21.04,9.08,13]triaconta-1(29),4,8,10,25,27-hexaen-11-yl]cyclopropane-1-carbonitrile

C31H35F3N6O2 — CID 169254280

IUPAC1-[(2R)-24,24,29-trifluoro-2,6-dimethyl-7,12-dioxo-3,5,6,13,19-pentazapentacyclo[23.3.1.119,21.04,9.08,13]triaconta-1(29),4,8,10,25,27-hexaen-11-yl]cyclopropane-1-carbonitrile
SMILESC[C@H]1Nc2nn(C)c(=O)c3c2cc(C2(C#N)CC2)c(=O)n3CCCCCN2CC(CCC(F)(F)c3cccc1c3F)C2
InChIInChI=1S/C31H35F3N6O2/c1-19-21-7-6-8-23(25(21)32)31(33,34)10-9-20-16-39(17-20)13-4-3-5-14-40-26-22(27(36-19)37-38(2)29(26)42)15-24(28(40)41)30(18-35)11-12-30/h6-8,15,19-20H,3-5,9-14,16-17H2,1-2H3,(H,36,37)/t19-/m1/s1
InChIKeyHCERKBRMHQPTEQ-LJQANCHMSA-N
MW580.66 g/mol
LogP4.95
Rot. Bonds1

About 1-[(2R)-24,24,29-trifluoro-2,6-dimethyl-7,12-dioxo-3,5,6,13,19-pentazapentacyclo[23.3.1.119,21.04,9.08,13]triaconta-1(29),4,8,10,25,27-hexaen-11-yl]cyclopropane-1-carbonitrile

1-[(2R)-24,24,29-trifluoro-2,6-dimethyl-7,12-dioxo-3,5,6,13,19-pentazapentacyclo[23.3.1.119,21.04,9.08,13]triaconta-1(29),4,8,10,25,27-hexaen-11-yl]cyclopropane-1-carbonitrile (PubChem CID 169254280) has the molecular formula C31H35F3N6O2 and a molecular weight of 580.66 g/mol. Its IUPAC name is 1-[(2R)-24,24,29-trifluoro-2,6-dimethyl-7,12-dioxo-3,5,6,13,19-pentazapentacyclo[23.3.1.119,21.04,9.08,13]triaconta-1(29),4,8,10,25,27-hexaen-11-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2R)-24,24,29-trifluoro-2,6-dimethyl-7,12-dioxo-3,5,6,13,19-pentazapentacyclo[23.3.1.119,21.04,9.08,13]triaconta-1(29),4,8,10,25,27-hexaen-11-yl]cyclopropane-1-carbonitrile
PubChem CID169254280
Molecular FormulaC31H35F3N6O2
Molecular Weight580.66 g/mol
Exact Mass580.28
IUPAC Name1-[(2R)-24,24,29-trifluoro-2,6-dimethyl-7,12-dioxo-3,5,6,13,19-pentazapentacyclo[23.3.1.119,21.04,9.08,13]triaconta-1(29),4,8,10,25,27-hexaen-11-yl]cyclopropane-1-carbonitrile
SMILESC[C@H]1Nc2nn(C)c(=O)c3c2cc(C2(C#N)CC2)c(=O)n3CCCCCN2CC(CCC(F)(F)c3cccc1c3F)C2
InChIInChI=1S/C31H35F3N6O2/c1-19-21-7-6-8-23(25(21)32)31(33,34)10-9-20-16-39(17-20)13-4-3-5-14-40-26-22(27(36-19)37-38(2)29(26)42)15-24(28(40)41)30(18-35)11-12-30/h6-8,15,19-20H,3-5,9-14,16-17H2,1-2H3,(H,36,37)/t19-/m1/s1
InChIKeyHCERKBRMHQPTEQ-LJQANCHMSA-N
XLogP4.95
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.66
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(2R)-24,24,29-trifluoro-2,6-dimethyl-7,12-dioxo-3,5,6,13,19-pentazapentacyclo[23.3.1.119,21.04,9.08,13]triaconta-1(29),4,8,10,25,27-hexaen-11-yl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-24,24,29-trifluoro-2,6-dimethyl-7,12-dioxo-3,5,6,13,19-pentazapentacyclo[23.3.1.119,21.04,9.08,13]triaconta-1(29),4,8,10,25,27-hexaen-11-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(2R)-24,24,29-trifluoro-2,6-dimethyl-7,12-dioxo-3,5,6,13,19-pentazapentacyclo[23.3.1.119,21.04,9.08,13]triaconta-1(29),4,8,10,25,27-hexaen-11-yl]cyclopropane-1-carbonitrile (CID 169254280) is 1-[(2R)-24,24,29-trifluoro-2,6-dimethyl-7,12-dioxo-3,5,6,13,19-pentazapentacyclo[23.3.1.119,21.04,9.08,13]triaconta-1(29),4,8,10,25,27-hexaen-11-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(2R)-24,24,29-trifluoro-2,6-dimethyl-7,12-dioxo-3,5,6,13,19-pentazapentacyclo[23.3.1.119,21.04,9.08,13]triaconta-1(29),4,8,10,25,27-hexaen-11-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(2R)-24,24,29-trifluoro-2,6-dimethyl-7,12-dioxo-3,5,6,13,19-pentazapentacyclo[23.3.1.119,21.04,9.08,13]triaconta-1(29),4,8,10,25,27-hexaen-11-yl]cyclopropane-1-carbonitrile is C[C@H]1Nc2nn(C)c(=O)c3c2cc(C2(C#N)CC2)c(=O)n3CCCCCN2CC(CCC(F)(F)c3cccc1c3F)C2.
What is the InChIKey of 1-[(2R)-24,24,29-trifluoro-2,6-dimethyl-7,12-dioxo-3,5,6,13,19-pentazapentacyclo[23.3.1.119,21.04,9.08,13]triaconta-1(29),4,8,10,25,27-hexaen-11-yl]cyclopropane-1-carbonitrile?
The InChIKey is HCERKBRMHQPTEQ-LJQANCHMSA-N. The full InChI is InChI=1S/C31H35F3N6O2/c1-19-21-7-6-8-23(25(21)32)31(33,34)10-9-20-16-39(17-20)13-4-3-5-14-40-26-22(27(36-19)37-38(2)29(26)42)15-24(28(40)41)30(18-35)11-12-30/h6-8,15,19-20H,3-5,9-14,16-17H2,1-2H3,(H,36,37)/t19-/m1/s1.
What are the key properties of 1-[(2R)-24,24,29-trifluoro-2,6-dimethyl-7,12-dioxo-3,5,6,13,19-pentazapentacyclo[23.3.1.119,21.04,9.08,13]triaconta-1(29),4,8,10,25,27-hexaen-11-yl]cyclopropane-1-carbonitrile?
1-[(2R)-24,24,29-trifluoro-2,6-dimethyl-7,12-dioxo-3,5,6,13,19-pentazapentacyclo[23.3.1.119,21.04,9.08,13]triaconta-1(29),4,8,10,25,27-hexaen-11-yl]cyclopropane-1-carbonitrile has a molecular weight of 580.66 g/mol, XLogP of 4.95, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-24,24,29-trifluoro-2,6-dimethyl-7,12-dioxo-3,5,6,13,19-pentazapentacyclo[23.3.1.119,21.04,9.08,13]triaconta-1(29),4,8,10,25,27-hexaen-11-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 169254280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).