butane;2-[7-(5-ethyl-2,4-difluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-[1-[8-methyl-3-(trifluoromethyl)quinolin-6-yl]ethenyl]-4-phosphanylbutan-1-amine;prop-1-yn-1-amine

C40H48F5N4OP — CID 169233892

IUPACbutane;2-[7-(5-ethyl-2,4-difluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-[1-[8-methyl-3-(trifluoromethyl)quinolin-6-yl]ethenyl]-4-phosphanylbutan-1-amine;prop-1-yn-1-amine
SMILESC=C(NCC(CCP)c1cc2c(c(-c3cc(CC)c(F)cc3F)n1)OCC2C)c1cc(C)c2ncc(C(F)(F)F)cc2c1.CC#CN.CCCC
InChIInChI=1S/C33H33F5N3OP.C4H10.C3H5N/c1-5-20-11-26(28(35)13-27(20)34)31-32-25(18(3)16-42-32)12-29(41-31)21(6-7-43)14-39-19(4)22-8-17(2)30-23(9-22)10-24(15-40-30)33(36,37)38;1-3-4-2;1-2-3-4/h8-13,15,18,21,39H,4-7,14,16,43H2,1-3H3;3-4H2,1-2H3;4H2,1H3
InChIKeyPGTUGHXKLVACPP-UHFFFAOYSA-N
MW726.81 g/mol
LogP10.30
Rot. Bonds10

About butane;2-[7-(5-ethyl-2,4-difluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-[1-[8-methyl-3-(trifluoromethyl)quinolin-6-yl]ethenyl]-4-phosphanylbutan-1-amine;prop-1-yn-1-amine

butane;2-[7-(5-ethyl-2,4-difluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-[1-[8-methyl-3-(trifluoromethyl)quinolin-6-yl]ethenyl]-4-phosphanylbutan-1-amine;prop-1-yn-1-amine (PubChem CID 169233892) has the molecular formula C40H48F5N4OP and a molecular weight of 726.81 g/mol. Its IUPAC name is butane;2-[7-(5-ethyl-2,4-difluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-[1-[8-methyl-3-(trifluoromethyl)quinolin-6-yl]ethenyl]-4-phosphanylbutan-1-amine;prop-1-yn-1-amine.

Molecular Properties

Compound Namebutane;2-[7-(5-ethyl-2,4-difluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-[1-[8-methyl-3-(trifluoromethyl)quinolin-6-yl]ethenyl]-4-phosphanylbutan-1-amine;prop-1-yn-1-amine
PubChem CID169233892
Molecular FormulaC40H48F5N4OP
Molecular Weight726.81 g/mol
Exact Mass726.35
IUPAC Namebutane;2-[7-(5-ethyl-2,4-difluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-[1-[8-methyl-3-(trifluoromethyl)quinolin-6-yl]ethenyl]-4-phosphanylbutan-1-amine;prop-1-yn-1-amine
SMILESC=C(NCC(CCP)c1cc2c(c(-c3cc(CC)c(F)cc3F)n1)OCC2C)c1cc(C)c2ncc(C(F)(F)F)cc2c1.CC#CN.CCCC
InChIInChI=1S/C33H33F5N3OP.C4H10.C3H5N/c1-5-20-11-26(28(35)13-27(20)34)31-32-25(18(3)16-42-32)12-29(41-31)21(6-7-43)14-39-19(4)22-8-17(2)30-23(9-22)10-24(15-40-30)33(36,37)38;1-3-4-2;1-2-3-4/h8-13,15,18,21,39H,4-7,14,16,43H2,1-3H3;3-4H2,1-2H3;4H2,1H3
InChIKeyPGTUGHXKLVACPP-UHFFFAOYSA-N
XLogP10.30
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.81
LogP ≤ 510.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butane;2-[7-(5-ethyl-2,4-difluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-[1-[8-methyl-3-(trifluoromethyl)quinolin-6-yl]ethenyl]-4-phosphanylbutan-1-amine;prop-1-yn-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butane;2-[7-(5-ethyl-2,4-difluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-[1-[8-methyl-3-(trifluoromethyl)quinolin-6-yl]ethenyl]-4-phosphanylbutan-1-amine;prop-1-yn-1-amine?
The IUPAC name of butane;2-[7-(5-ethyl-2,4-difluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-[1-[8-methyl-3-(trifluoromethyl)quinolin-6-yl]ethenyl]-4-phosphanylbutan-1-amine;prop-1-yn-1-amine (CID 169233892) is butane;2-[7-(5-ethyl-2,4-difluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-[1-[8-methyl-3-(trifluoromethyl)quinolin-6-yl]ethenyl]-4-phosphanylbutan-1-amine;prop-1-yn-1-amine.
What is the SMILES notation for butane;2-[7-(5-ethyl-2,4-difluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-[1-[8-methyl-3-(trifluoromethyl)quinolin-6-yl]ethenyl]-4-phosphanylbutan-1-amine;prop-1-yn-1-amine?
The canonical SMILES for butane;2-[7-(5-ethyl-2,4-difluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-[1-[8-methyl-3-(trifluoromethyl)quinolin-6-yl]ethenyl]-4-phosphanylbutan-1-amine;prop-1-yn-1-amine is C=C(NCC(CCP)c1cc2c(c(-c3cc(CC)c(F)cc3F)n1)OCC2C)c1cc(C)c2ncc(C(F)(F)F)cc2c1.CC#CN.CCCC.
What is the InChIKey of butane;2-[7-(5-ethyl-2,4-difluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-[1-[8-methyl-3-(trifluoromethyl)quinolin-6-yl]ethenyl]-4-phosphanylbutan-1-amine;prop-1-yn-1-amine?
The InChIKey is PGTUGHXKLVACPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F5N3OP.C4H10.C3H5N/c1-5-20-11-26(28(35)13-27(20)34)31-32-25(18(3)16-42-32)12-29(41-31)21(6-7-43)14-39-19(4)22-8-17(2)30-23(9-22)10-24(15-40-30)33(36,37)38;1-3-4-2;1-2-3-4/h8-13,15,18,21,39H,4-7,14,16,43H2,1-3H3;3-4H2,1-2H3;4H2,1H3.
What are the key properties of butane;2-[7-(5-ethyl-2,4-difluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-[1-[8-methyl-3-(trifluoromethyl)quinolin-6-yl]ethenyl]-4-phosphanylbutan-1-amine;prop-1-yn-1-amine?
butane;2-[7-(5-ethyl-2,4-difluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-[1-[8-methyl-3-(trifluoromethyl)quinolin-6-yl]ethenyl]-4-phosphanylbutan-1-amine;prop-1-yn-1-amine has a molecular weight of 726.81 g/mol, XLogP of 10.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-[7-(5-ethyl-2,4-difluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-[1-[8-methyl-3-(trifluoromethyl)quinolin-6-yl]ethenyl]-4-phosphanylbutan-1-amine;prop-1-yn-1-amine is sourced from PubChem (CID 169233892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).