(3R,4S)-3-fluoro-N-[2-[3-[4-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine

C30H28F5N5OS — CID 172535863

About (3R,4S)-3-fluoro-N-[2-[3-[4-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine

(3R,4S)-3-fluoro-N-[2-[3-[4-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine (PubChem CID 172535863) has the molecular formula C30H28F5N5OS and a molecular weight of 601.65 g/mol. Its IUPAC name is (3R,4S)-3-fluoro-N-[2-[3-[4-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine.

Molecular Properties

• Compound Name: (3R,4S)-3-fluoro-N-[2-[3-[4-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine
• PubChem CID: 172535863
• Molecular Formula: C30H28F5N5OS
• Molecular Weight: 601.65 g/mol
• Exact Mass: 601.19
• IUPAC Name: (3R,4S)-3-fluoro-N-[2-[3-[4-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine
• SMILES: COc1cc(-c2ncc(F)cn2)ccc1NCC#Cc1sc2c(N[C@H]3CCN(C)C[C@H]3F)cccc2c1CC(F)(F)F
• InChI: InChI=1S/C30H28F5N5OS/c1-40-12-10-23(22(32)17-40)39-25-6-3-5-20-21(14-30(33,34)35)27(42-28(20)25)7-4-11-36-24-9-8-18(13-26(24)41-2)29-37-15-19(31)16-38-29/h3,5-6,8-9,13,15-16,22-23,36,39H,10-12,14,17H2,1-2H3/t22-,23+/m1/s1
• InChIKey: YUKKCIZRPGDXTN-PKTZIBPZSA-N
• XLogP: 6.53
• TPSA: 62.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.65
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-fluoro-N-[2-[3-[4-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine?

The IUPAC name of (3R,4S)-3-fluoro-N-[2-[3-[4-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine (CID 172535863) is (3R,4S)-3-fluoro-N-[2-[3-[4-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine.

What is the SMILES notation for (3R,4S)-3-fluoro-N-[2-[3-[4-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine?

The canonical SMILES for (3R,4S)-3-fluoro-N-[2-[3-[4-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine is COc1cc(-c2ncc(F)cn2)ccc1NCC#Cc1sc2c(N[C@H]3CCN(C)C[C@H]3F)cccc2c1CC(F)(F)F.

What is the InChIKey of (3R,4S)-3-fluoro-N-[2-[3-[4-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine?

The InChIKey is YUKKCIZRPGDXTN-PKTZIBPZSA-N. The full InChI is InChI=1S/C30H28F5N5OS/c1-40-12-10-23(22(32)17-40)39-25-6-3-5-20-21(14-30(33,34)35)27(42-28(20)25)7-4-11-36-24-9-8-18(13-26(24)41-2)29-37-15-19(31)16-38-29/h3,5-6,8-9,13,15-16,22-23,36,39H,10-12,14,17H2,1-2H3/t22-,23+/m1/s1.

What are the key properties of (3R,4S)-3-fluoro-N-[2-[3-[4-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine?

(3R,4S)-3-fluoro-N-[2-[3-[4-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine has a molecular weight of 601.65 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-fluoro-N-[2-[3-[4-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 172535863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).