1-[4-[3-[4-[[(3R,4S)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone

About 1-[4-[3-[4-[[(3R,4S)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone

1-[4-[3-[4-[[(3R,4S)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone (PubChem CID 170244761) has the molecular formula C30H34F4N4O3 and a molecular weight of 574.62 g/mol. Its IUPAC name is 1-[4-[3-[4-[[(3R,4S)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name	1-[4-[3-[4-[[(3R,4S)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone
PubChem CID	170244761
Molecular Formula	C30H34F4N4O3
Molecular Weight	574.62 g/mol
Exact Mass	574.26
IUPAC Name	1-[4-[3-[4-[[(3R,4S)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone
SMILES	COCCN1CC[C@H](Nc2cccc3c2cc(C#CCNc2ccc(C(C)=O)cc2OC)n3CC(F)(F)F)[C@H](F)C1
InChI	InChI=1S/C30H34F4N4O3/c1-20(39)21-9-10-27(29(16-21)41-3)35-12-5-6-22-17-23-25(7-4-8-28(23)38(22)19-30(32,33)34)36-26-11-13-37(14-15-40-2)18-24(26)31/h4,7-10,16-17,24,26,35-36H,11-15,18-19H2,1-3H3/t24-,26+/m1/s1
InChIKey	STSAPWPTDTUCMT-RSXGOPAZSA-N
XLogP	5.35
TPSA	67.76 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.62
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[3-[4-[[(3R,4S)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone?

The IUPAC name of 1-[4-[3-[4-[[(3R,4S)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone (CID 170244761) is 1-[4-[3-[4-[[(3R,4S)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone.

What is the SMILES notation for 1-[4-[3-[4-[[(3R,4S)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone?

The canonical SMILES for 1-[4-[3-[4-[[(3R,4S)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone is COCCN1CC[C@H](Nc2cccc3c2cc(C#CCNc2ccc(C(C)=O)cc2OC)n3CC(F)(F)F)[C@H](F)C1.

What is the InChIKey of 1-[4-[3-[4-[[(3R,4S)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone?

The InChIKey is STSAPWPTDTUCMT-RSXGOPAZSA-N. The full InChI is InChI=1S/C30H34F4N4O3/c1-20(39)21-9-10-27(29(16-21)41-3)35-12-5-6-22-17-23-25(7-4-8-28(23)38(22)19-30(32,33)34)36-26-11-13-37(14-15-40-2)18-24(26)31/h4,7-10,16-17,24,26,35-36H,11-15,18-19H2,1-3H3/t24-,26+/m1/s1.

What are the key properties of 1-[4-[3-[4-[[(3R,4S)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone?

1-[4-[3-[4-[[(3R,4S)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone has a molecular weight of 574.62 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-[[(3R,4S)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 170244761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).