N-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid

C82H90F8N16O5 — CID 167537528

About N-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid

N-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid (PubChem CID 167537528) has the molecular formula C82H90F8N16O5 and a molecular weight of 1531.71 g/mol. Its IUPAC name is N-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: N-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid
• PubChem CID: 167537528
• Molecular Formula: C82H90F8N16O5
• Molecular Weight: 1531.71 g/mol
• Exact Mass: 1530.72
• IUPAC Name: N-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid
• SMILES: COc1cc(C(=O)NCCN(Cc2ccccn2)Cc2ccccn2)ccc1NCC#Cc1cc2c(N[C@H]3CCN(C)C[C@H]3F)cccc2n1CC(F)(F)F.COc1cc(C(=O)O)ccc1NCC#Cc1cc2c(N[C@H]3CCN(C)C[C@H]3F)cccc2n1CC(F)(F)F.NCCN(Cc1ccccn1)Cc1ccccn1
• InChI: InChI=1S/C41H44F4N8O2.C27H28F4N4O3.C14H18N4/c1-51-21-16-36(34(42)27-51)50-35-12-7-13-38-33(35)24-32(53(38)28-41(43,44)45)11-8-19-48-37-15-14-29(23-39(37)55-2)40(54)49-20-22-52(25-30-9-3-5-17-46-30)26-31-10-4-6-18-47-31;1-34-12-10-22(20(28)15-34)33-21-6-3-7-24-19(21)14-18(35(24)16-27(29,30)31)5-4-11-32-23-9-8-17(26(36)37)13-25(23)38-2;15-7-10-18(11-13-5-1-3-8-16-13)12-14-6-2-4-9-17-14/h3-7,9-10,12-15,17-18,23-24,34,36,48,50H,16,19-22,25-28H2,1-2H3,(H,49,54);3,6-9,13-14,20,22,32-33H,10-12,15-16H2,1-2H3,(H,36,37);1-6,8-9H,7,10-12,15H2/t34-,36+;20-,22+;/m11./s1
• InChIKey: ASZSZQNFHGNZBT-LPSIHQIOSA-N
• XLogP: 12.62
• TPSA: 233.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1531.71
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid?

The IUPAC name of N-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid (CID 167537528) is N-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid.

What is the SMILES notation for N-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid?

The canonical SMILES for N-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid is COc1cc(C(=O)NCCN(Cc2ccccn2)Cc2ccccn2)ccc1NCC#Cc1cc2c(N[C@H]3CCN(C)C[C@H]3F)cccc2n1CC(F)(F)F.COc1cc(C(=O)O)ccc1NCC#Cc1cc2c(N[C@H]3CCN(C)C[C@H]3F)cccc2n1CC(F)(F)F.NCCN(Cc1ccccn1)Cc1ccccn1.

What is the InChIKey of N-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid?

The InChIKey is ASZSZQNFHGNZBT-LPSIHQIOSA-N. The full InChI is InChI=1S/C41H44F4N8O2.C27H28F4N4O3.C14H18N4/c1-51-21-16-36(34(42)27-51)50-35-12-7-13-38-33(35)24-32(53(38)28-41(43,44)45)11-8-19-48-37-15-14-29(23-39(37)55-2)40(54)49-20-22-52(25-30-9-3-5-17-46-30)26-31-10-4-6-18-47-31;1-34-12-10-22(20(28)15-34)33-21-6-3-7-24-19(21)14-18(35(24)16-27(29,30)31)5-4-11-32-23-9-8-17(26(36)37)13-25(23)38-2;15-7-10-18(11-13-5-1-3-8-16-13)12-14-6-2-4-9-17-14/h3-7,9-10,12-15,17-18,23-24,34,36,48,50H,16,19-22,25-28H2,1-2H3,(H,49,54);3,6-9,13-14,20,22,32-33H,10-12,15-16H2,1-2H3,(H,36,37);1-6,8-9H,7,10-12,15H2/t34-,36+;20-,22+;/m11./s1.

What are the key properties of N-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid?

N-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid has a molecular weight of 1531.71 g/mol, XLogP of 12.62, 27 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 167537528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).