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

C26H30F2N6O5 — CID 121351649

IUPAC(9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC1(C)OCC(COc2ccnc(NC(=O)N3c4nc(C(=O)NC5CC5(F)F)ccc4N4CCC[C@H]3C4)c2)O1
InChIInChI=1S/C26H30F2N6O5/c1-25(2)38-14-17(39-25)13-37-16-7-8-29-21(10-16)32-24(36)34-15-4-3-9-33(12-15)19-6-5-18(30-22(19)34)23(35)31-20-11-26(20,27)28/h5-8,10,15,17,20H,3-4,9,11-14H2,1-2H3,(H,31,35)(H,29,32,36)/t15-,17?,20?/m0/s1
InChIKeyXMKADPRKHIWCKI-FVWXCPNNSA-N
MW544.56 g/mol
LogP3.17
Rot. Bonds6

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

(9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121351649) has the molecular formula C26H30F2N6O5 and a molecular weight of 544.56 g/mol. Its IUPAC name is (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121351649
Molecular FormulaC26H30F2N6O5
Molecular Weight544.56 g/mol
Exact Mass544.22
IUPAC Name(9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC1(C)OCC(COc2ccnc(NC(=O)N3c4nc(C(=O)NC5CC5(F)F)ccc4N4CCC[C@H]3C4)c2)O1
InChIInChI=1S/C26H30F2N6O5/c1-25(2)38-14-17(39-25)13-37-16-7-8-29-21(10-16)32-24(36)34-15-4-3-9-33(12-15)19-6-5-18(30-22(19)34)23(35)31-20-11-26(20,27)28/h5-8,10,15,17,20H,3-4,9,11-14H2,1-2H3,(H,31,35)(H,29,32,36)/t15-,17?,20?/m0/s1
InChIKeyXMKADPRKHIWCKI-FVWXCPNNSA-N
XLogP3.17
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide (CID 121351649) is (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide is CC1(C)OCC(COc2ccnc(NC(=O)N3c4nc(C(=O)NC5CC5(F)F)ccc4N4CCC[C@H]3C4)c2)O1.
What is the InChIKey of (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is XMKADPRKHIWCKI-FVWXCPNNSA-N. The full InChI is InChI=1S/C26H30F2N6O5/c1-25(2)38-14-17(39-25)13-37-16-7-8-29-21(10-16)32-24(36)34-15-4-3-9-33(12-15)19-6-5-18(30-22(19)34)23(35)31-20-11-26(20,27)28/h5-8,10,15,17,20H,3-4,9,11-14H2,1-2H3,(H,31,35)(H,29,32,36)/t15-,17?,20?/m0/s1.
What are the key properties of (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 544.56 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 121351649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).