N-[(1S)-1-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide

C37H26F8N8O — CID 90385592

IUPACN-[(1S)-1-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F)N[C@@H](Cc1cc(F)cc(F)c1)c1ncc(-c2cnc3[nH]ccc3c2)cc1-c1cnc2[nH]ccc2c1
InChIInChI=1S/C37H26F8N8O/c38-24-7-18(8-25(39)13-24)9-27(51-28(54)17-53-32-29(31(52-53)33(40)41)36(42,43)3-4-37(32,44)45)30-26(23-11-20-2-6-47-35(20)50-16-23)12-22(14-48-30)21-10-19-1-5-46-34(19)49-15-21/h1-2,5-8,10-16,27,33H,3-4,9,17H2,(H,46,49)(H,47,50)(H,51,54)/t27-/m0/s1
InChIKeyRPKDJAOQIOBCFM-MHZLTWQESA-N
MW750.65 g/mol
LogP8.66
Rot. Bonds9

About N-[(1S)-1-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide

N-[(1S)-1-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide (PubChem CID 90385592) has the molecular formula C37H26F8N8O and a molecular weight of 750.65 g/mol. Its IUPAC name is N-[(1S)-1-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
PubChem CID90385592
Molecular FormulaC37H26F8N8O
Molecular Weight750.65 g/mol
Exact Mass750.21
IUPAC NameN-[(1S)-1-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F)N[C@@H](Cc1cc(F)cc(F)c1)c1ncc(-c2cnc3[nH]ccc3c2)cc1-c1cnc2[nH]ccc2c1
InChIInChI=1S/C37H26F8N8O/c38-24-7-18(8-25(39)13-24)9-27(51-28(54)17-53-32-29(31(52-53)33(40)41)36(42,43)3-4-37(32,44)45)30-26(23-11-20-2-6-47-35(20)50-16-23)12-22(14-48-30)21-10-19-1-5-46-34(19)49-15-21/h1-2,5-8,10-16,27,33H,3-4,9,17H2,(H,46,49)(H,47,50)(H,51,54)/t27-/m0/s1
InChIKeyRPKDJAOQIOBCFM-MHZLTWQESA-N
XLogP8.66
TPSA117.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.65
LogP ≤ 58.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide (CID 90385592) is N-[(1S)-1-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide is O=C(Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F)N[C@@H](Cc1cc(F)cc(F)c1)c1ncc(-c2cnc3[nH]ccc3c2)cc1-c1cnc2[nH]ccc2c1.
What is the InChIKey of N-[(1S)-1-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
The InChIKey is RPKDJAOQIOBCFM-MHZLTWQESA-N. The full InChI is InChI=1S/C37H26F8N8O/c38-24-7-18(8-25(39)13-24)9-27(51-28(54)17-53-32-29(31(52-53)33(40)41)36(42,43)3-4-37(32,44)45)30-26(23-11-20-2-6-47-35(20)50-16-23)12-22(14-48-30)21-10-19-1-5-46-34(19)49-15-21/h1-2,5-8,10-16,27,33H,3-4,9,17H2,(H,46,49)(H,47,50)(H,51,54)/t27-/m0/s1.
What are the key properties of N-[(1S)-1-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
N-[(1S)-1-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide has a molecular weight of 750.65 g/mol, XLogP of 8.66, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide is sourced from PubChem (CID 90385592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).