(1S,9S)-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;molecular hydrogen

C30H41F2N7O — CID 171624516

IUPAC(1S,9S)-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;molecular hydrogen
SMILESCNCc1cccc(N2c3nc(Nc4ccc(N5CCC(F)(F)CC5)cc4)ncc3[C@]3(C)COC(C)(C)C[C@H]23)n1.[H][H].[H][H]
InChIInChI=1S/C30H37F2N7O.2H2/c1-28(2)16-24-29(3,19-40-28)23-18-34-27(37-26(23)39(24)25-7-5-6-21(35-25)17-33-4)36-20-8-10-22(11-9-20)38-14-12-30(31,32)13-15-38;;/h5-11,18,24,33H,12-17,19H2,1-4H3,(H,34,36,37);2*1H/t24-,29-;;/m0../s1
InChIKeyYITMKHAWLUBAQO-MUDPAQQWSA-N
MW553.70 g/mol
LogP6.04
Rot. Bonds6

About (1S,9S)-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;molecular hydrogen

(1S,9S)-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;molecular hydrogen (PubChem CID 171624516) has the molecular formula C30H41F2N7O and a molecular weight of 553.70 g/mol. Its IUPAC name is (1S,9S)-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;molecular hydrogen.

Molecular Properties

Compound Name(1S,9S)-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;molecular hydrogen
PubChem CID171624516
Molecular FormulaC30H41F2N7O
Molecular Weight553.70 g/mol
Exact Mass553.33
IUPAC Name(1S,9S)-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;molecular hydrogen
SMILESCNCc1cccc(N2c3nc(Nc4ccc(N5CCC(F)(F)CC5)cc4)ncc3[C@]3(C)COC(C)(C)C[C@H]23)n1.[H][H].[H][H]
InChIInChI=1S/C30H37F2N7O.2H2/c1-28(2)16-24-29(3,19-40-28)23-18-34-27(37-26(23)39(24)25-7-5-6-21(35-25)17-33-4)36-20-8-10-22(11-9-20)38-14-12-30(31,32)13-15-38;;/h5-11,18,24,33H,12-17,19H2,1-4H3,(H,34,36,37);2*1H/t24-,29-;;/m0../s1
InChIKeyYITMKHAWLUBAQO-MUDPAQQWSA-N
XLogP6.04
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (1S,9S)-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;molecular hydrogen?
The IUPAC name of (1S,9S)-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;molecular hydrogen (CID 171624516) is (1S,9S)-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;molecular hydrogen.
What is the SMILES notation for (1S,9S)-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;molecular hydrogen?
The canonical SMILES for (1S,9S)-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;molecular hydrogen is CNCc1cccc(N2c3nc(Nc4ccc(N5CCC(F)(F)CC5)cc4)ncc3[C@]3(C)COC(C)(C)C[C@H]23)n1.[H][H].[H][H].
What is the InChIKey of (1S,9S)-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;molecular hydrogen?
The InChIKey is YITMKHAWLUBAQO-MUDPAQQWSA-N. The full InChI is InChI=1S/C30H37F2N7O.2H2/c1-28(2)16-24-29(3,19-40-28)23-18-34-27(37-26(23)39(24)25-7-5-6-21(35-25)17-33-4)36-20-8-10-22(11-9-20)38-14-12-30(31,32)13-15-38;;/h5-11,18,24,33H,12-17,19H2,1-4H3,(H,34,36,37);2*1H/t24-,29-;;/m0../s1.
What are the key properties of (1S,9S)-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;molecular hydrogen?
(1S,9S)-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;molecular hydrogen has a molecular weight of 553.70 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;molecular hydrogen is sourced from PubChem (CID 171624516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).