N-[3-[[2-[2-[1-(iodomethyl)pyrrolidin-2-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide

C33H30F3IN6O3S — CID 87892114

IUPACN-[3-[[2-[2-[1-(iodomethyl)pyrrolidin-2-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
SMILESO=C(Nc1cc(Nc2c(NCCC3CCCN3CI)c(=O)c2=O)cc(C(F)(F)F)c1)c1sccc1NCc1ccnc2ccccc12
InChIInChI=1S/C33H30F3IN6O3S/c34-33(35,36)20-14-21(41-28-27(29(44)30(28)45)39-11-8-23-4-3-12-43(23)18-37)16-22(15-20)42-32(46)31-26(9-13-47-31)40-17-19-7-10-38-25-6-2-1-5-24(19)25/h1-2,5-7,9-10,13-16,23,39-41H,3-4,8,11-12,17-18H2,(H,42,46)
InChIKeyNEHWIZDMVRLQCA-UHFFFAOYSA-N
MW774.61 g/mol
LogP7.18
Rot. Bonds12

About N-[3-[[2-[2-[1-(iodomethyl)pyrrolidin-2-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide

N-[3-[[2-[2-[1-(iodomethyl)pyrrolidin-2-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide (PubChem CID 87892114) has the molecular formula C33H30F3IN6O3S and a molecular weight of 774.61 g/mol. Its IUPAC name is N-[3-[[2-[2-[1-(iodomethyl)pyrrolidin-2-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-[2-[1-(iodomethyl)pyrrolidin-2-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
PubChem CID87892114
Molecular FormulaC33H30F3IN6O3S
Molecular Weight774.61 g/mol
Exact Mass774.11
IUPAC NameN-[3-[[2-[2-[1-(iodomethyl)pyrrolidin-2-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
SMILESO=C(Nc1cc(Nc2c(NCCC3CCCN3CI)c(=O)c2=O)cc(C(F)(F)F)c1)c1sccc1NCc1ccnc2ccccc12
InChIInChI=1S/C33H30F3IN6O3S/c34-33(35,36)20-14-21(41-28-27(29(44)30(28)45)39-11-8-23-4-3-12-43(23)18-37)16-22(15-20)42-32(46)31-26(9-13-47-31)40-17-19-7-10-38-25-6-2-1-5-24(19)25/h1-2,5-7,9-10,13-16,23,39-41H,3-4,8,11-12,17-18H2,(H,42,46)
InChIKeyNEHWIZDMVRLQCA-UHFFFAOYSA-N
XLogP7.18
TPSA115.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.61
LogP ≤ 57.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze N-[3-[[2-[2-[1-(iodomethyl)pyrrolidin-2-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[2-[1-(iodomethyl)pyrrolidin-2-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?
The IUPAC name of N-[3-[[2-[2-[1-(iodomethyl)pyrrolidin-2-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide (CID 87892114) is N-[3-[[2-[2-[1-(iodomethyl)pyrrolidin-2-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[2-[2-[1-(iodomethyl)pyrrolidin-2-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[2-[2-[1-(iodomethyl)pyrrolidin-2-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide is O=C(Nc1cc(Nc2c(NCCC3CCCN3CI)c(=O)c2=O)cc(C(F)(F)F)c1)c1sccc1NCc1ccnc2ccccc12.
What is the InChIKey of N-[3-[[2-[2-[1-(iodomethyl)pyrrolidin-2-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?
The InChIKey is NEHWIZDMVRLQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3IN6O3S/c34-33(35,36)20-14-21(41-28-27(29(44)30(28)45)39-11-8-23-4-3-12-43(23)18-37)16-22(15-20)42-32(46)31-26(9-13-47-31)40-17-19-7-10-38-25-6-2-1-5-24(19)25/h1-2,5-7,9-10,13-16,23,39-41H,3-4,8,11-12,17-18H2,(H,42,46).
What are the key properties of N-[3-[[2-[2-[1-(iodomethyl)pyrrolidin-2-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?
N-[3-[[2-[2-[1-(iodomethyl)pyrrolidin-2-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide has a molecular weight of 774.61 g/mol, XLogP of 7.18, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[2-[1-(iodomethyl)pyrrolidin-2-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide is sourced from PubChem (CID 87892114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).