1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol

About 1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol

1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol (PubChem CID 156712845) has the molecular formula C32H40F2N4O3S and a molecular weight of 598.76 g/mol. Its IUPAC name is 1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name	1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol
PubChem CID	156712845
Molecular Formula	C32H40F2N4O3S
Molecular Weight	598.76 g/mol
Exact Mass	598.28
IUPAC Name	1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol
SMILES	COCC(O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(SC)cc2OC)n3CC2CC2(F)F)CC1
InChI	InChI=1S/C32H40F2N4O3S/c1-40-21-25(39)20-37-14-11-23(12-15-37)36-28-7-4-8-30-27(28)16-24(38(30)19-22-18-32(22,33)34)6-5-13-35-29-10-9-26(42-3)17-31(29)41-2/h4,7-10,16-17,22-23,25,35-36,39H,11-15,18-21H2,1-3H3
InChIKey	FOWFSTOEVSQVJW-UHFFFAOYSA-N
XLogP	5.37
TPSA	70.92 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.76
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol?

The IUPAC name of 1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol (CID 156712845) is 1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol.

What is the SMILES notation for 1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol?

The canonical SMILES for 1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol is COCC(O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(SC)cc2OC)n3CC2CC2(F)F)CC1.

What is the InChIKey of 1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol?

The InChIKey is FOWFSTOEVSQVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N4O3S/c1-40-21-25(39)20-37-14-11-23(12-15-37)36-28-7-4-8-30-27(28)16-24(38(30)19-22-18-32(22,33)34)6-5-13-35-29-10-9-26(42-3)17-31(29)41-2/h4,7-10,16-17,22-23,25,35-36,39H,11-15,18-21H2,1-3H3.

What are the key properties of 1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol?

1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol has a molecular weight of 598.76 g/mol, XLogP of 5.37, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol is sourced from PubChem (CID 156712845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).