N-[(1S)-1-[3-[4-(difluoromethoxy)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

C30H22F8N4O2 — CID 89369866

IUPACN-[(1S)-1-[3-[4-(difluoromethoxy)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
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C30H22F8N4O2/c31-16-8-14(9-17(32)11-16)10-22(25-19(2-1-7-39-25)15-3-5-18(6-4-15)44-29(35)36)40-23(43)13-42-27-24(26(41-42)28(33)34)20-12-21(20)30(27,37)38/h1-9,11,20-22,28-29H,10,12-13H2,(H,40,43)/t20?,21?,22-/m0/s1
InChIKeyTZGHJSKOIGZREG-HRTMPFAESA-N
MW622.52 g/mol
LogP7.07
Rot. Bonds10

About N-[(1S)-1-[3-[4-(difluoromethoxy)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-(difluoromethoxy)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 89369866) has the molecular formula C30H22F8N4O2 and a molecular weight of 622.52 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-(difluoromethoxy)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-(difluoromethoxy)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 CID89369866
Molecular FormulaC30H22F8N4O2
Molecular Weight622.52 g/mol
Exact Mass622.16
IUPAC NameN-[(1S)-1-[3-[4-(difluoromethoxy)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
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C30H22F8N4O2/c31-16-8-14(9-17(32)11-16)10-22(25-19(2-1-7-39-25)15-3-5-18(6-4-15)44-29(35)36)40-23(43)13-42-27-24(26(41-42)28(33)34)20-12-21(20)30(27,37)38/h1-9,11,20-22,28-29H,10,12-13H2,(H,40,43)/t20?,21?,22-/m0/s1
InChIKeyTZGHJSKOIGZREG-HRTMPFAESA-N
XLogP7.07
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.52
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-(difluoromethoxy)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-(difluoromethoxy)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 89369866) is N-[(1S)-1-[3-[4-(difluoromethoxy)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-(difluoromethoxy)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-(difluoromethoxy)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 O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[(1S)-1-[3-[4-(difluoromethoxy)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 TZGHJSKOIGZREG-HRTMPFAESA-N. The full InChI is InChI=1S/C30H22F8N4O2/c31-16-8-14(9-17(32)11-16)10-22(25-19(2-1-7-39-25)15-3-5-18(6-4-15)44-29(35)36)40-23(43)13-42-27-24(26(41-42)28(33)34)20-12-21(20)30(27,37)38/h1-9,11,20-22,28-29H,10,12-13H2,(H,40,43)/t20?,21?,22-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[4-(difluoromethoxy)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-(difluoromethoxy)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 622.52 g/mol, XLogP of 7.07, 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-(difluoromethoxy)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 89369866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).