2-(1,1-difluoroethyl)-N-[3-[(9S,10S)-9-[4-[4-[[3-[(9R,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]carbamoyl]-2-pyridinyl]-4,4-difluorobutan-2-yl]-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide

C52H52F4N10O6 — CID 129272086

IUPAC2-(1,1-difluoroethyl)-N-[3-[(9S,10S)-9-[4-[4-[[3-[(9R,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]carbamoyl]-2-pyridinyl]-4,4-difluorobutan-2-yl]-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCC[C@H]1Oc2nnc(-c3cc(NC(=O)c4ccnc(C(F)(F)CC(C)[C@@H]5Oc6nnc(-c7cc(NC(=O)c8ccnc(C(C)(F)F)c8)ccc7C)cc6N6CCOC[C@@H]56)c4)ccc3C)cc2N2CCOC[C@H]12
InChIInChI=1S/C52H52F4N10O6/c1-6-43-41-26-69-17-15-65(41)39-23-37(61-63-49(39)71-43)35-22-34(10-8-28(35)2)60-48(68)32-12-14-58-45(20-32)52(55,56)25-30(4)46-42-27-70-18-16-66(42)40-24-38(62-64-50(40)72-46)36-21-33(9-7-29(36)3)59-47(67)31-11-13-57-44(19-31)51(5,53)54/h7-14,19-24,30,41-43,46H,6,15-18,25-27H2,1-5H3,(H,59,67)(H,60,68)/t30?,41-,42+,43-,46+/m1/s1
InChIKeyIKKLLUNEBHBDPY-KRZDHQEGSA-N
MW989.04 g/mol
LogP8.78
Rot. Bonds12

About 2-(1,1-difluoroethyl)-N-[3-[(9S,10S)-9-[4-[4-[[3-[(9R,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]carbamoyl]-2-pyridinyl]-4,4-difluorobutan-2-yl]-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[3-[(9S,10S)-9-[4-[4-[[3-[(9R,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]carbamoyl]-2-pyridinyl]-4,4-difluorobutan-2-yl]-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 129272086) has the molecular formula C52H52F4N10O6 and a molecular weight of 989.04 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-[(9S,10S)-9-[4-[4-[[3-[(9R,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]carbamoyl]-2-pyridinyl]-4,4-difluorobutan-2-yl]-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[3-[(9S,10S)-9-[4-[4-[[3-[(9R,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]carbamoyl]-2-pyridinyl]-4,4-difluorobutan-2-yl]-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID129272086
Molecular FormulaC52H52F4N10O6
Molecular Weight989.04 g/mol
Exact Mass988.40
IUPAC Name2-(1,1-difluoroethyl)-N-[3-[(9S,10S)-9-[4-[4-[[3-[(9R,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]carbamoyl]-2-pyridinyl]-4,4-difluorobutan-2-yl]-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCC[C@H]1Oc2nnc(-c3cc(NC(=O)c4ccnc(C(F)(F)CC(C)[C@@H]5Oc6nnc(-c7cc(NC(=O)c8ccnc(C(C)(F)F)c8)ccc7C)cc6N6CCOC[C@@H]56)c4)ccc3C)cc2N2CCOC[C@H]12
InChIInChI=1S/C52H52F4N10O6/c1-6-43-41-26-69-17-15-65(41)39-23-37(61-63-49(39)71-43)35-22-34(10-8-28(35)2)60-48(68)32-12-14-58-45(20-32)52(55,56)25-30(4)46-42-27-70-18-16-66(42)40-24-38(62-64-50(40)72-46)36-21-33(9-7-29(36)3)59-47(67)31-11-13-57-44(19-31)51(5,53)54/h7-14,19-24,30,41-43,46H,6,15-18,25-27H2,1-5H3,(H,59,67)(H,60,68)/t30?,41-,42+,43-,46+/m1/s1
InChIKeyIKKLLUNEBHBDPY-KRZDHQEGSA-N
XLogP8.78
TPSA178.94 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.04
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 2-(1,1-difluoroethyl)-N-[3-[(9S,10S)-9-[4-[4-[[3-[(9R,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]carbamoyl]-2-pyridinyl]-4,4-difluorobutan-2-yl]-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[(9S,10S)-9-[4-[4-[[3-[(9R,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]carbamoyl]-2-pyridinyl]-4,4-difluorobutan-2-yl]-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[(9S,10S)-9-[4-[4-[[3-[(9R,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]carbamoyl]-2-pyridinyl]-4,4-difluorobutan-2-yl]-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide (CID 129272086) is 2-(1,1-difluoroethyl)-N-[3-[(9S,10S)-9-[4-[4-[[3-[(9R,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]carbamoyl]-2-pyridinyl]-4,4-difluorobutan-2-yl]-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[3-[(9S,10S)-9-[4-[4-[[3-[(9R,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]carbamoyl]-2-pyridinyl]-4,4-difluorobutan-2-yl]-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[3-[(9S,10S)-9-[4-[4-[[3-[(9R,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]carbamoyl]-2-pyridinyl]-4,4-difluorobutan-2-yl]-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide is CC[C@H]1Oc2nnc(-c3cc(NC(=O)c4ccnc(C(F)(F)CC(C)[C@@H]5Oc6nnc(-c7cc(NC(=O)c8ccnc(C(C)(F)F)c8)ccc7C)cc6N6CCOC[C@@H]56)c4)ccc3C)cc2N2CCOC[C@H]12.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-[(9S,10S)-9-[4-[4-[[3-[(9R,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]carbamoyl]-2-pyridinyl]-4,4-difluorobutan-2-yl]-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is IKKLLUNEBHBDPY-KRZDHQEGSA-N. The full InChI is InChI=1S/C52H52F4N10O6/c1-6-43-41-26-69-17-15-65(41)39-23-37(61-63-49(39)71-43)35-22-34(10-8-28(35)2)60-48(68)32-12-14-58-45(20-32)52(55,56)25-30(4)46-42-27-70-18-16-66(42)40-24-38(62-64-50(40)72-46)36-21-33(9-7-29(36)3)59-47(67)31-11-13-57-44(19-31)51(5,53)54/h7-14,19-24,30,41-43,46H,6,15-18,25-27H2,1-5H3,(H,59,67)(H,60,68)/t30?,41-,42+,43-,46+/m1/s1.
What are the key properties of 2-(1,1-difluoroethyl)-N-[3-[(9S,10S)-9-[4-[4-[[3-[(9R,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]carbamoyl]-2-pyridinyl]-4,4-difluorobutan-2-yl]-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[3-[(9S,10S)-9-[4-[4-[[3-[(9R,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]carbamoyl]-2-pyridinyl]-4,4-difluorobutan-2-yl]-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 989.04 g/mol, XLogP of 8.78, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[3-[(9S,10S)-9-[4-[4-[[3-[(9R,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]carbamoyl]-2-pyridinyl]-4,4-difluorobutan-2-yl]-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 129272086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).