4-[[2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-oxoethyl]amino]butan-2-ylurea

C35H44F3N9O2 — CID 167528595

About 4-[[2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-oxoethyl]amino]butan-2-ylurea

4-[[2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-oxoethyl]amino]butan-2-ylurea (PubChem CID 167528595) has the molecular formula C35H44F3N9O2 and a molecular weight of 679.79 g/mol. Its IUPAC name is 4-[[2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-oxoethyl]amino]butan-2-ylurea.

Molecular Properties

• Compound Name: 4-[[2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-oxoethyl]amino]butan-2-ylurea
• PubChem CID: 167528595
• Molecular Formula: C35H44F3N9O2
• Molecular Weight: 679.79 g/mol
• Exact Mass: 679.36
• IUPAC Name: 4-[[2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-oxoethyl]amino]butan-2-ylurea
• SMILES: CC(CCNCC(=O)N1CCC(NCc2ccc3c(c2)cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)CC1)NC(N)=O
• InChI: InChI=1S/C35H44F3N9O2/c1-24(45-33(40)49)10-14-41-21-32(48)46-15-11-27(12-16-46)43-19-25-6-8-30-26(17-25)18-29(47(30)23-35(36,37)38)5-4-13-42-28-7-9-31(44-20-28)34(2,3)22-39/h6-9,17-18,20,24,27,41-43H,10-16,19,21,23H2,1-3H3,(H3,40,45,49)
• InChIKey: PXQCZYMKYNKGDS-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 153.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.79
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-oxoethyl]amino]butan-2-ylurea?

The IUPAC name of 4-[[2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-oxoethyl]amino]butan-2-ylurea (CID 167528595) is 4-[[2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-oxoethyl]amino]butan-2-ylurea.

What is the SMILES notation for 4-[[2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-oxoethyl]amino]butan-2-ylurea?

The canonical SMILES for 4-[[2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-oxoethyl]amino]butan-2-ylurea is CC(CCNCC(=O)N1CCC(NCc2ccc3c(c2)cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)CC1)NC(N)=O.

What is the InChIKey of 4-[[2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-oxoethyl]amino]butan-2-ylurea?

The InChIKey is PXQCZYMKYNKGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F3N9O2/c1-24(45-33(40)49)10-14-41-21-32(48)46-15-11-27(12-16-46)43-19-25-6-8-30-26(17-25)18-29(47(30)23-35(36,37)38)5-4-13-42-28-7-9-31(44-20-28)34(2,3)22-39/h6-9,17-18,20,24,27,41-43H,10-16,19,21,23H2,1-3H3,(H3,40,45,49).

What are the key properties of 4-[[2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-oxoethyl]amino]butan-2-ylurea?

4-[[2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-oxoethyl]amino]butan-2-ylurea has a molecular weight of 679.79 g/mol, XLogP of 3.98, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-oxoethyl]amino]butan-2-ylurea is sourced from PubChem (CID 167528595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).