N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C31H24F8N4O2 — CID 90162494

IUPACN-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESCC(F)(F)Oc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1
InChIInChI=1S/C31H24F8N4O2/c1-30(36,37)45-19-6-4-16(5-7-19)20-3-2-8-40-26(20)23(11-15-9-17(32)12-18(33)10-15)41-24(44)14-43-28-25(27(42-43)29(34)35)21-13-22(21)31(28,38)39/h2-10,12,21-23,29H,11,13-14H2,1H3,(H,41,44)/t21?,22?,23-/m0/s1
InChIKeyKVWDSRLMFSYAQL-VNXZQDSDSA-N
MW636.54 g/mol
LogP7.46
Rot. Bonds10

About N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 90162494) has the molecular formula C31H24F8N4O2 and a molecular weight of 636.54 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
PubChem CID90162494
Molecular FormulaC31H24F8N4O2
Molecular Weight636.54 g/mol
Exact Mass636.18
IUPAC NameN-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESCC(F)(F)Oc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1
InChIInChI=1S/C31H24F8N4O2/c1-30(36,37)45-19-6-4-16(5-7-19)20-3-2-8-40-26(20)23(11-15-9-17(32)12-18(33)10-15)41-24(44)14-43-28-25(27(42-43)29(34)35)21-13-22(21)31(28,38)39/h2-10,12,21-23,29H,11,13-14H2,1H3,(H,41,44)/t21?,22?,23-/m0/s1
InChIKeyKVWDSRLMFSYAQL-VNXZQDSDSA-N
XLogP7.46
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.54
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The IUPAC name of N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 90162494) is N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The canonical SMILES for N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is CC(F)(F)Oc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1.
What is the InChIKey of N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The InChIKey is KVWDSRLMFSYAQL-VNXZQDSDSA-N. The full InChI is InChI=1S/C31H24F8N4O2/c1-30(36,37)45-19-6-4-16(5-7-19)20-3-2-8-40-26(20)23(11-15-9-17(32)12-18(33)10-15)41-24(44)14-43-28-25(27(42-43)29(34)35)21-13-22(21)31(28,38)39/h2-10,12,21-23,29H,11,13-14H2,1H3,(H,41,44)/t21?,22?,23-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 636.54 g/mol, XLogP of 7.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 90162494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).