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

C28H36F3N7O4 — CID 121359372

IUPAC(9S)-8-N-[4-[[(2R)-6,6-dimethyloxan-2-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-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)N[C@H](C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1cc(OC[C@H]2CCCC(C)(C)O2)ccn1
InChIInChI=1S/C28H36F3N7O4/c1-16-22-24(36-23(33-16)25(39)34-17(2)28(29,30)31)38(18-7-6-12-37(22)14-18)26(40)35-21-13-19(9-11-32-21)41-15-20-8-5-10-27(3,4)42-20/h9,11,13,17-18,20H,5-8,10,12,14-15H2,1-4H3,(H,34,39)(H,32,35,40)/t17-,18+,20-/m1/s1
InChIKeyHVXJKCGRMDCZAM-WSTZPKSXSA-N
MW591.64 g/mol
LogP4.61
Rot. Bonds6

About (9S)-8-N-[4-[[(2R)-6,6-dimethyloxan-2-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-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-[[(2R)-6,6-dimethyloxan-2-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-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 121359372) has the molecular formula C28H36F3N7O4 and a molecular weight of 591.64 g/mol. Its IUPAC name is (9S)-8-N-[4-[[(2R)-6,6-dimethyloxan-2-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-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-[[(2R)-6,6-dimethyloxan-2-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-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 CID121359372
Molecular FormulaC28H36F3N7O4
Molecular Weight591.64 g/mol
Exact Mass591.28
IUPAC Name(9S)-8-N-[4-[[(2R)-6,6-dimethyloxan-2-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-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)N[C@H](C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1cc(OC[C@H]2CCCC(C)(C)O2)ccn1
InChIInChI=1S/C28H36F3N7O4/c1-16-22-24(36-23(33-16)25(39)34-17(2)28(29,30)31)38(18-7-6-12-37(22)14-18)26(40)35-21-13-19(9-11-32-21)41-15-20-8-5-10-27(3,4)42-20/h9,11,13,17-18,20H,5-8,10,12,14-15H2,1-4H3,(H,34,39)(H,32,35,40)/t17-,18+,20-/m1/s1
InChIKeyHVXJKCGRMDCZAM-WSTZPKSXSA-N
XLogP4.61
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.64
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (9S)-8-N-[4-[[(2R)-6,6-dimethyloxan-2-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-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-[[(2R)-6,6-dimethyloxan-2-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-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-[[(2R)-6,6-dimethyloxan-2-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-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 121359372) is (9S)-8-N-[4-[[(2R)-6,6-dimethyloxan-2-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-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-[[(2R)-6,6-dimethyloxan-2-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-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-[[(2R)-6,6-dimethyloxan-2-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-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)N[C@H](C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1cc(OC[C@H]2CCCC(C)(C)O2)ccn1.
What is the InChIKey of (9S)-8-N-[4-[[(2R)-6,6-dimethyloxan-2-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-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 HVXJKCGRMDCZAM-WSTZPKSXSA-N. The full InChI is InChI=1S/C28H36F3N7O4/c1-16-22-24(36-23(33-16)25(39)34-17(2)28(29,30)31)38(18-7-6-12-37(22)14-18)26(40)35-21-13-19(9-11-32-21)41-15-20-8-5-10-27(3,4)42-20/h9,11,13,17-18,20H,5-8,10,12,14-15H2,1-4H3,(H,34,39)(H,32,35,40)/t17-,18+,20-/m1/s1.
What are the key properties of (9S)-8-N-[4-[[(2R)-6,6-dimethyloxan-2-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-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-[[(2R)-6,6-dimethyloxan-2-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-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 591.64 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-[4-[[(2R)-6,6-dimethyloxan-2-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-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 121359372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).