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

C39H33F7N6O3 — CID 146693308

IUPAC(4R)-4-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one
SMILESCn1nc(N)c2cccc(-c3ccc(C#CC4(O)CCOCC4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21
InChIInChI=1S/C39H33F7N6O3/c1-51-33-27(3-2-4-28(33)36(47)50-51)26-6-5-24(7-8-37(54)9-11-55-12-10-37)48-32(26)21(13-20-14-22(40)17-23(41)15-20)16-25(53)19-52-35-31(34(49-52)39(44,45)46)29-18-30(29)38(35,42)43/h2-6,14-15,17,21,29-30,54H,9-13,16,18-19H2,1H3,(H2,47,50)/t21-,29+,30-/m1/s1
InChIKeyQKTRGMJWHOUJMN-HAQLSYKPSA-N
MW766.72 g/mol
LogP6.80
Rot. Bonds8

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

(4R)-4-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one (PubChem CID 146693308) has the molecular formula C39H33F7N6O3 and a molecular weight of 766.72 g/mol. Its IUPAC name is (4R)-4-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one
PubChem CID146693308
Molecular FormulaC39H33F7N6O3
Molecular Weight766.72 g/mol
Exact Mass766.25
IUPAC Name(4R)-4-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one
SMILESCn1nc(N)c2cccc(-c3ccc(C#CC4(O)CCOCC4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21
InChIInChI=1S/C39H33F7N6O3/c1-51-33-27(3-2-4-28(33)36(47)50-51)26-6-5-24(7-8-37(54)9-11-55-12-10-37)48-32(26)21(13-20-14-22(40)17-23(41)15-20)16-25(53)19-52-35-31(34(49-52)39(44,45)46)29-18-30(29)38(35,42)43/h2-6,14-15,17,21,29-30,54H,9-13,16,18-19H2,1H3,(H2,47,50)/t21-,29+,30-/m1/s1
InChIKeyQKTRGMJWHOUJMN-HAQLSYKPSA-N
XLogP6.80
TPSA121.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.72
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4R)-4-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?
The IUPAC name of (4R)-4-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one (CID 146693308) is (4R)-4-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one.
What is the SMILES notation for (4R)-4-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?
The canonical SMILES for (4R)-4-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one is Cn1nc(N)c2cccc(-c3ccc(C#CC4(O)CCOCC4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.
What is the InChIKey of (4R)-4-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?
The InChIKey is QKTRGMJWHOUJMN-HAQLSYKPSA-N. The full InChI is InChI=1S/C39H33F7N6O3/c1-51-33-27(3-2-4-28(33)36(47)50-51)26-6-5-24(7-8-37(54)9-11-55-12-10-37)48-32(26)21(13-20-14-22(40)17-23(41)15-20)16-25(53)19-52-35-31(34(49-52)39(44,45)46)29-18-30(29)38(35,42)43/h2-6,14-15,17,21,29-30,54H,9-13,16,18-19H2,1H3,(H2,47,50)/t21-,29+,30-/m1/s1.
What are the key properties of (4R)-4-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?
(4R)-4-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one has a molecular weight of 766.72 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one is sourced from PubChem (CID 146693308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).