N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C31H24F7N7O — CID 177379938

IUPACN-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESCn1nc(N)c2cccc(-c3cccnc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
InChIInChI=1S/C31H24F7N7O/c1-44-26-18(4-2-5-19(26)29(39)43-44)17-6-3-7-40-25(17)22(10-14-8-15(32)11-16(33)9-14)41-23(46)13-45-28-24(27(42-45)31(36,37)38)20-12-21(20)30(28,34)35/h2-9,11,20-22H,10,12-13H2,1H3,(H2,39,43)(H,41,46)/t20-,21+,22-/m0/s1
InChIKeyMGKQCLLYFPOKTN-BDTNDASRSA-N
MW643.57 g/mol
LogP6.02
Rot. Bonds7

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

N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 177379938) has the molecular formula C31H24F7N7O and a molecular weight of 643.57 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
PubChem CID177379938
Molecular FormulaC31H24F7N7O
Molecular Weight643.57 g/mol
Exact Mass643.19
IUPAC NameN-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESCn1nc(N)c2cccc(-c3cccnc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
InChIInChI=1S/C31H24F7N7O/c1-44-26-18(4-2-5-19(26)29(39)43-44)17-6-3-7-40-25(17)22(10-14-8-15(32)11-16(33)9-14)41-23(46)13-45-28-24(27(42-45)31(36,37)38)20-12-21(20)30(28,34)35/h2-9,11,20-22H,10,12-13H2,1H3,(H2,39,43)(H,41,46)/t20-,21+,22-/m0/s1
InChIKeyMGKQCLLYFPOKTN-BDTNDASRSA-N
XLogP6.02
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.57
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-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-(3-amino-1-methylindazol-7-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The IUPAC name of N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 177379938) is N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-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-(3-amino-1-methylindazol-7-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The canonical SMILES for N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is Cn1nc(N)c2cccc(-c3cccnc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.
What is the InChIKey of N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The InChIKey is MGKQCLLYFPOKTN-BDTNDASRSA-N. The full InChI is InChI=1S/C31H24F7N7O/c1-44-26-18(4-2-5-19(26)29(39)43-44)17-6-3-7-40-25(17)22(10-14-8-15(32)11-16(33)9-14)41-23(46)13-45-28-24(27(42-45)31(36,37)38)20-12-21(20)30(28,34)35/h2-9,11,20-22H,10,12-13H2,1H3,(H2,39,43)(H,41,46)/t20-,21+,22-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 643.57 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 177379938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).