N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethoxy)-1H-indole-2-carboxamide

C24H28F3N5O4 — CID 164544158

IUPACN-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethoxy)-1H-indole-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2c(OC(F)(F)F)cccc2[nH]1)C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O
InChIInChI=1S/C24H28F3N5O4/c1-13(2)9-18(22(34)30-15(12-28)10-14-5-4-8-29-21(14)33)32-23(35)19-11-16-17(31-19)6-3-7-20(16)36-24(25,26)27/h3,6-7,11,13-15,18,31H,4-5,8-10H2,1-2H3,(H,29,33)(H,30,34)(H,32,35)/t14-,15-,18-/m0/s1
InChIKeyFCDZYLKQOXGNEL-MPGHIAIKSA-N
MW507.51 g/mol
LogP3.14
Rot. Bonds9

About N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethoxy)-1H-indole-2-carboxamide

N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethoxy)-1H-indole-2-carboxamide (PubChem CID 164544158) has the molecular formula C24H28F3N5O4 and a molecular weight of 507.51 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethoxy)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethoxy)-1H-indole-2-carboxamide
PubChem CID164544158
Molecular FormulaC24H28F3N5O4
Molecular Weight507.51 g/mol
Exact Mass507.21
IUPAC NameN-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethoxy)-1H-indole-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2c(OC(F)(F)F)cccc2[nH]1)C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O
InChIInChI=1S/C24H28F3N5O4/c1-13(2)9-18(22(34)30-15(12-28)10-14-5-4-8-29-21(14)33)32-23(35)19-11-16-17(31-19)6-3-7-20(16)36-24(25,26)27/h3,6-7,11,13-15,18,31H,4-5,8-10H2,1-2H3,(H,29,33)(H,30,34)(H,32,35)/t14-,15-,18-/m0/s1
InChIKeyFCDZYLKQOXGNEL-MPGHIAIKSA-N
XLogP3.14
TPSA136.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethoxy)-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethoxy)-1H-indole-2-carboxamide (CID 164544158) is N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethoxy)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethoxy)-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethoxy)-1H-indole-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2c(OC(F)(F)F)cccc2[nH]1)C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O.
What is the InChIKey of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethoxy)-1H-indole-2-carboxamide?
The InChIKey is FCDZYLKQOXGNEL-MPGHIAIKSA-N. The full InChI is InChI=1S/C24H28F3N5O4/c1-13(2)9-18(22(34)30-15(12-28)10-14-5-4-8-29-21(14)33)32-23(35)19-11-16-17(31-19)6-3-7-20(16)36-24(25,26)27/h3,6-7,11,13-15,18,31H,4-5,8-10H2,1-2H3,(H,29,33)(H,30,34)(H,32,35)/t14-,15-,18-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethoxy)-1H-indole-2-carboxamide?
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethoxy)-1H-indole-2-carboxamide has a molecular weight of 507.51 g/mol, XLogP of 3.14, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethoxy)-1H-indole-2-carboxamide is sourced from PubChem (CID 164544158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).