7-fluoro-N-methyl-4-propan-2-yl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide

C26H31F4N5O2 — CID 176931616

About 7-fluoro-N-methyl-4-propan-2-yl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide

7-fluoro-N-methyl-4-propan-2-yl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide (PubChem CID 176931616) has the molecular formula C26H31F4N5O2 and a molecular weight of 521.56 g/mol. Its IUPAC name is 7-fluoro-N-methyl-4-propan-2-yl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 7-fluoro-N-methyl-4-propan-2-yl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
• PubChem CID: 176931616
• Molecular Formula: C26H31F4N5O2
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.24
• IUPAC Name: 7-fluoro-N-methyl-4-propan-2-yl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
• SMILES: CC(C)c1cc([C@@H]2CCCN(C(=O)CCn3cccn3)C2)c(F)c2[nH]c(C(=O)N(C)CC(F)(F)F)cc12
• InChI: InChI=1S/C26H31F4N5O2/c1-16(2)18-12-19(17-6-4-9-34(14-17)22(36)7-11-35-10-5-8-31-35)23(27)24-20(18)13-21(32-24)25(37)33(3)15-26(28,29)30/h5,8,10,12-13,16-17,32H,4,6-7,9,11,14-15H2,1-3H3/t17-/m1/s1
• InChIKey: XXNCDKOQQKHULI-QGZVFWFLSA-N
• XLogP: 5.06
• TPSA: 74.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-methyl-4-propan-2-yl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide?

The IUPAC name of 7-fluoro-N-methyl-4-propan-2-yl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide (CID 176931616) is 7-fluoro-N-methyl-4-propan-2-yl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide.

What is the SMILES notation for 7-fluoro-N-methyl-4-propan-2-yl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide?

The canonical SMILES for 7-fluoro-N-methyl-4-propan-2-yl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide is CC(C)c1cc([C@@H]2CCCN(C(=O)CCn3cccn3)C2)c(F)c2[nH]c(C(=O)N(C)CC(F)(F)F)cc12.

What is the InChIKey of 7-fluoro-N-methyl-4-propan-2-yl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide?

The InChIKey is XXNCDKOQQKHULI-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H31F4N5O2/c1-16(2)18-12-19(17-6-4-9-34(14-17)22(36)7-11-35-10-5-8-31-35)23(27)24-20(18)13-21(32-24)25(37)33(3)15-26(28,29)30/h5,8,10,12-13,16-17,32H,4,6-7,9,11,14-15H2,1-3H3/t17-/m1/s1.

What are the key properties of 7-fluoro-N-methyl-4-propan-2-yl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide?

7-fluoro-N-methyl-4-propan-2-yl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide has a molecular weight of 521.56 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-N-methyl-4-propan-2-yl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 176931616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).