8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide

C25H30F3N7O5 — CID 140938758

About 8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide

8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide (PubChem CID 140938758) has the molecular formula C25H30F3N7O5 and a molecular weight of 565.55 g/mol. Its IUPAC name is 8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide.

Molecular Properties

• Compound Name: 8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide
• PubChem CID: 140938758
• Molecular Formula: C25H30F3N7O5
• Molecular Weight: 565.55 g/mol
• Exact Mass: 565.23
• IUPAC Name: 8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide
• SMILES: Cc1nc(C(=O)N[C@H](C)C(F)(F)F)nc2c1N1CCC(C1)N2C(=O)Nc1cc(OC[C@H]2COC(C)(C)O2)ccn1
• InChI: InChI=1S/C25H30F3N7O5/c1-13-19-21(33-20(30-13)22(36)31-14(2)25(26,27)28)35(15-6-8-34(19)10-15)23(37)32-18-9-16(5-7-29-18)38-11-17-12-39-24(3,4)40-17/h5,7,9,14-15,17H,6,8,10-12H2,1-4H3,(H,31,36)(H,29,32,37)/t14-,15?,17+/m1/s1
• InChIKey: KRMIHWUUWKSYLP-BZEOVNSFSA-N
• XLogP: 3.02
• TPSA: 131.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.55
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide?

The IUPAC name of 8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide (CID 140938758) is 8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide.

What is the SMILES notation for 8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide?

The canonical SMILES for 8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide is Cc1nc(C(=O)N[C@H](C)C(F)(F)F)nc2c1N1CCC(C1)N2C(=O)Nc1cc(OC[C@H]2COC(C)(C)O2)ccn1.

What is the InChIKey of 8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide?

The InChIKey is KRMIHWUUWKSYLP-BZEOVNSFSA-N. The full InChI is InChI=1S/C25H30F3N7O5/c1-13-19-21(33-20(30-13)22(36)31-14(2)25(26,27)28)35(15-6-8-34(19)10-15)23(37)32-18-9-16(5-7-29-18)38-11-17-12-39-24(3,4)40-17/h5,7,9,14-15,17H,6,8,10-12H2,1-4H3,(H,31,36)(H,29,32,37)/t14-,15?,17+/m1/s1.

What are the key properties of 8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide?

8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide has a molecular weight of 565.55 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide is sourced from PubChem (CID 140938758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).