N-[4-[2-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C37H30F4N6O3S — CID 46888810

IUPACN-[4-[2-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN(C)[C@H]1CCN(C(=O)c2ccc(-c3cc4nccc(Oc5ccc(NC(=O)c6cnn(-c7ccccc7)c6C(F)(F)F)cc5F)c4s3)cc2)C1
InChIInChI=1S/C37H30F4N6O3S/c1-45(2)26-15-17-46(21-26)36(49)23-10-8-22(9-11-23)32-19-29-33(51-32)31(14-16-42-29)50-30-13-12-24(18-28(30)38)44-35(48)27-20-43-47(34(27)37(39,40)41)25-6-4-3-5-7-25/h3-14,16,18-20,26H,15,17,21H2,1-2H3,(H,44,48)/t26-/m0/s1
InChIKeyLOYACYJWFBZPCW-SANMLTNESA-N
MW714.75 g/mol
LogP8.13
Rot. Bonds8

About N-[4-[2-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-[2-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46888810) has the molecular formula C37H30F4N6O3S and a molecular weight of 714.75 g/mol. Its IUPAC name is N-[4-[2-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID46888810
Molecular FormulaC37H30F4N6O3S
Molecular Weight714.75 g/mol
Exact Mass714.20
IUPAC NameN-[4-[2-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN(C)[C@H]1CCN(C(=O)c2ccc(-c3cc4nccc(Oc5ccc(NC(=O)c6cnn(-c7ccccc7)c6C(F)(F)F)cc5F)c4s3)cc2)C1
InChIInChI=1S/C37H30F4N6O3S/c1-45(2)26-15-17-46(21-26)36(49)23-10-8-22(9-11-23)32-19-29-33(51-32)31(14-16-42-29)50-30-13-12-24(18-28(30)38)44-35(48)27-20-43-47(34(27)37(39,40)41)25-6-4-3-5-7-25/h3-14,16,18-20,26H,15,17,21H2,1-2H3,(H,44,48)/t26-/m0/s1
InChIKeyLOYACYJWFBZPCW-SANMLTNESA-N
XLogP8.13
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.75
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-[2-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 46888810) is N-[4-[2-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[2-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-[2-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is CN(C)[C@H]1CCN(C(=O)c2ccc(-c3cc4nccc(Oc5ccc(NC(=O)c6cnn(-c7ccccc7)c6C(F)(F)F)cc5F)c4s3)cc2)C1.
What is the InChIKey of N-[4-[2-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is LOYACYJWFBZPCW-SANMLTNESA-N. The full InChI is InChI=1S/C37H30F4N6O3S/c1-45(2)26-15-17-46(21-26)36(49)23-10-8-22(9-11-23)32-19-29-33(51-32)31(14-16-42-29)50-30-13-12-24(18-28(30)38)44-35(48)27-20-43-47(34(27)37(39,40)41)25-6-4-3-5-7-25/h3-14,16,18-20,26H,15,17,21H2,1-2H3,(H,44,48)/t26-/m0/s1.
What are the key properties of N-[4-[2-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-[2-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 714.75 g/mol, XLogP of 8.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46888810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).