(9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide

C26H32F3N7O5 — CID 121352056

IUPAC(9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
SMILESCc1nc(C(=O)NC(C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1cc(OCC2COC(C)(C)O2)ccn1
InChIInChI=1S/C26H32F3N7O5/c1-14-20-22(34-21(31-14)23(37)32-15(2)26(27,28)29)36(16-6-5-9-35(20)11-16)24(38)33-19-10-17(7-8-30-19)39-12-18-13-40-25(3,4)41-18/h7-8,10,15-16,18H,5-6,9,11-13H2,1-4H3,(H,32,37)(H,30,33,38)/t15?,16-,18?/m0/s1
InChIKeyXSUSDHAYXOAEEY-PQUAAJSLSA-N
MW579.58 g/mol
LogP3.41
Rot. Bonds6

About (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide

(9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide (PubChem CID 121352056) has the molecular formula C26H32F3N7O5 and a molecular weight of 579.58 g/mol. Its IUPAC name is (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
PubChem CID121352056
Molecular FormulaC26H32F3N7O5
Molecular Weight579.58 g/mol
Exact Mass579.24
IUPAC Name(9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
SMILESCc1nc(C(=O)NC(C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1cc(OCC2COC(C)(C)O2)ccn1
InChIInChI=1S/C26H32F3N7O5/c1-14-20-22(34-21(31-14)23(37)32-15(2)26(27,28)29)36(16-6-5-9-35(20)11-16)24(38)33-19-10-17(7-8-30-19)39-12-18-13-40-25(3,4)41-18/h7-8,10,15-16,18H,5-6,9,11-13H2,1-4H3,(H,32,37)(H,30,33,38)/t15?,16-,18?/m0/s1
InChIKeyXSUSDHAYXOAEEY-PQUAAJSLSA-N
XLogP3.41
TPSA131.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.58
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide (CID 121352056) is (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide is Cc1nc(C(=O)NC(C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1cc(OCC2COC(C)(C)O2)ccn1.
What is the InChIKey of (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?
The InChIKey is XSUSDHAYXOAEEY-PQUAAJSLSA-N. The full InChI is InChI=1S/C26H32F3N7O5/c1-14-20-22(34-21(31-14)23(37)32-15(2)26(27,28)29)36(16-6-5-9-35(20)11-16)24(38)33-19-10-17(7-8-30-19)39-12-18-13-40-25(3,4)41-18/h7-8,10,15-16,18H,5-6,9,11-13H2,1-4H3,(H,32,37)(H,30,33,38)/t15?,16-,18?/m0/s1.
What are the key properties of (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?
(9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide has a molecular weight of 579.58 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide is sourced from PubChem (CID 121352056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).