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

C35H28F8N6O3 — CID 90385830

IUPACN-[(1S)-1-[3,6-bis(2-methoxy-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
SMILESCOc1cc(-c2ccc(-c3ccnc(OC)c3)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)n2)ccn1
InChIInChI=1S/C35H28F8N6O3/c1-51-27-14-19(5-9-44-27)23-3-4-24(20-6-10-45-28(15-20)52-2)47-30(23)25(13-18-11-21(36)16-22(37)12-18)46-26(50)17-49-32-29(31(48-49)33(38)39)34(40,41)7-8-35(32,42)43/h3-6,9-12,14-16,25,33H,7-8,13,17H2,1-2H3,(H,46,50)/t25-/m0/s1
InChIKeyJHXWQOJKEZCLLD-VWLOTQADSA-N
MW732.63 g/mol
LogP7.71
Rot. Bonds11

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

N-[(1S)-1-[3,6-bis(2-methoxy-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide (PubChem CID 90385830) has the molecular formula C35H28F8N6O3 and a molecular weight of 732.63 g/mol. Its IUPAC name is N-[(1S)-1-[3,6-bis(2-methoxy-4-pyridinyl)-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-[3,6-bis(2-methoxy-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
PubChem CID90385830
Molecular FormulaC35H28F8N6O3
Molecular Weight732.63 g/mol
Exact Mass732.21
IUPAC NameN-[(1S)-1-[3,6-bis(2-methoxy-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
SMILESCOc1cc(-c2ccc(-c3ccnc(OC)c3)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)n2)ccn1
InChIInChI=1S/C35H28F8N6O3/c1-51-27-14-19(5-9-44-27)23-3-4-24(20-6-10-45-28(15-20)52-2)47-30(23)25(13-18-11-21(36)16-22(37)12-18)46-26(50)17-49-32-29(31(48-49)33(38)39)34(40,41)7-8-35(32,42)43/h3-6,9-12,14-16,25,33H,7-8,13,17H2,1-2H3,(H,46,50)/t25-/m0/s1
InChIKeyJHXWQOJKEZCLLD-VWLOTQADSA-N
XLogP7.71
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.63
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3,6-bis(2-methoxy-4-pyridinyl)-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-[3,6-bis(2-methoxy-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide (CID 90385830) is N-[(1S)-1-[3,6-bis(2-methoxy-4-pyridinyl)-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-[3,6-bis(2-methoxy-4-pyridinyl)-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-[3,6-bis(2-methoxy-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide is COc1cc(-c2ccc(-c3ccnc(OC)c3)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)n2)ccn1.
What is the InChIKey of N-[(1S)-1-[3,6-bis(2-methoxy-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
The InChIKey is JHXWQOJKEZCLLD-VWLOTQADSA-N. The full InChI is InChI=1S/C35H28F8N6O3/c1-51-27-14-19(5-9-44-27)23-3-4-24(20-6-10-45-28(15-20)52-2)47-30(23)25(13-18-11-21(36)16-22(37)12-18)46-26(50)17-49-32-29(31(48-49)33(38)39)34(40,41)7-8-35(32,42)43/h3-6,9-12,14-16,25,33H,7-8,13,17H2,1-2H3,(H,46,50)/t25-/m0/s1.
What are the key properties of N-[(1S)-1-[3,6-bis(2-methoxy-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
N-[(1S)-1-[3,6-bis(2-methoxy-4-pyridinyl)-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 732.63 g/mol, XLogP of 7.71, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3,6-bis(2-methoxy-4-pyridinyl)-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 90385830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).