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

C33H28F6N4O2 — CID 89351029

IUPACN-[(1S)-1-[3-[4-(cyclopropylmethoxy)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(OCC2CC2)cc1
InChIInChI=1S/C33H28F6N4O2/c34-20-10-18(11-21(35)13-20)12-26(29-23(2-1-9-40-29)19-5-7-22(8-6-19)45-16-17-3-4-17)41-27(44)15-43-31-28(30(42-43)32(36)37)24-14-25(24)33(31,38)39/h1-2,5-11,13,17,24-26,32H,3-4,12,14-16H2,(H,41,44)/t24?,25?,26-/m0/s1
InChIKeyIWBKAILQSDBXJF-WNMGUVTHSA-N
MW626.60 g/mol
LogP7.26
Rot. Bonds11

About N-[(1S)-1-[3-[4-(cyclopropylmethoxy)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-(cyclopropylmethoxy)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 89351029) has the molecular formula C33H28F6N4O2 and a molecular weight of 626.60 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-(cyclopropylmethoxy)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-(cyclopropylmethoxy)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 CID89351029
Molecular FormulaC33H28F6N4O2
Molecular Weight626.60 g/mol
Exact Mass626.21
IUPAC NameN-[(1S)-1-[3-[4-(cyclopropylmethoxy)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(OCC2CC2)cc1
InChIInChI=1S/C33H28F6N4O2/c34-20-10-18(11-21(35)13-20)12-26(29-23(2-1-9-40-29)19-5-7-22(8-6-19)45-16-17-3-4-17)41-27(44)15-43-31-28(30(42-43)32(36)37)24-14-25(24)33(31,38)39/h1-2,5-11,13,17,24-26,32H,3-4,12,14-16H2,(H,41,44)/t24?,25?,26-/m0/s1
InChIKeyIWBKAILQSDBXJF-WNMGUVTHSA-N
XLogP7.26
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.60
LogP ≤ 57.26
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-(cyclopropylmethoxy)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-(cyclopropylmethoxy)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 89351029) is N-[(1S)-1-[3-[4-(cyclopropylmethoxy)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-(cyclopropylmethoxy)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-(cyclopropylmethoxy)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(OCC2CC2)cc1.
What is the InChIKey of N-[(1S)-1-[3-[4-(cyclopropylmethoxy)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 IWBKAILQSDBXJF-WNMGUVTHSA-N. The full InChI is InChI=1S/C33H28F6N4O2/c34-20-10-18(11-21(35)13-20)12-26(29-23(2-1-9-40-29)19-5-7-22(8-6-19)45-16-17-3-4-17)41-27(44)15-43-31-28(30(42-43)32(36)37)24-14-25(24)33(31,38)39/h1-2,5-11,13,17,24-26,32H,3-4,12,14-16H2,(H,41,44)/t24?,25?,26-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[4-(cyclopropylmethoxy)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-(cyclopropylmethoxy)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 626.60 g/mol, XLogP of 7.26, 11 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-(cyclopropylmethoxy)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 89351029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).