N-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide

C30H29FN6O4S — CID 44564670

IUPACN-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide
SMILESCN(C)[C@H]1CCN(C(=O)c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)C1
InChIInChI=1S/C30H29FN6O4S/c1-34(2)21-11-13-35(18-21)28(38)26-17-23-27(42-26)25(10-12-32-23)41-24-9-8-19(16-22(24)31)33-29(39)37-15-14-36(30(37)40)20-6-4-3-5-7-20/h3-10,12,16-17,21H,11,13-15,18H2,1-2H3,(H,33,39)/t21-/m0/s1
InChIKeyBPDPKBWIXIMZMC-NRFANRHFSA-N
MW588.67 g/mol
LogP5.48
Rot. Bonds6

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

N-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide (PubChem CID 44564670) has the molecular formula C30H29FN6O4S and a molecular weight of 588.67 g/mol. Its IUPAC name is N-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide
PubChem CID44564670
Molecular FormulaC30H29FN6O4S
Molecular Weight588.67 g/mol
Exact Mass588.20
IUPAC NameN-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide
SMILESCN(C)[C@H]1CCN(C(=O)c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)C1
InChIInChI=1S/C30H29FN6O4S/c1-34(2)21-11-13-35(18-21)28(38)26-17-23-27(42-26)25(10-12-32-23)41-24-9-8-19(16-22(24)31)33-29(39)37-15-14-36(30(37)40)20-6-4-3-5-7-20/h3-10,12,16-17,21H,11,13-15,18H2,1-2H3,(H,33,39)/t21-/m0/s1
InChIKeyBPDPKBWIXIMZMC-NRFANRHFSA-N
XLogP5.48
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.67
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide?
The IUPAC name of N-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide (CID 44564670) is N-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide.
What is the SMILES notation for N-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide?
The canonical SMILES for N-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide is CN(C)[C@H]1CCN(C(=O)c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)C1.
What is the InChIKey of N-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide?
The InChIKey is BPDPKBWIXIMZMC-NRFANRHFSA-N. The full InChI is InChI=1S/C30H29FN6O4S/c1-34(2)21-11-13-35(18-21)28(38)26-17-23-27(42-26)25(10-12-32-23)41-24-9-8-19(16-22(24)31)33-29(39)37-15-14-36(30(37)40)20-6-4-3-5-7-20/h3-10,12,16-17,21H,11,13-15,18H2,1-2H3,(H,33,39)/t21-/m0/s1.
What are the key properties of N-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide?
N-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide has a molecular weight of 588.67 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide is sourced from PubChem (CID 44564670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).