1-(2,6-dichlorophenyl)-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide

C27H32Cl2F3N5O4 — CID 10175441

IUPAC1-(2,6-dichlorophenyl)-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide
SMILESCc1nn(-c2c(Cl)cccc2Cl)cc1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C
InChIInChI=1S/C27H32Cl2F3N5O4/c1-13(2)20(23(38)27(30,31)32)33-25(40)19-10-7-11-36(19)26(41)21(14(3)4)34-24(39)16-12-37(35-15(16)5)22-17(28)8-6-9-18(22)29/h6,8-9,12-14,19-21H,7,10-11H2,1-5H3,(H,33,40)(H,34,39)/t19-,20-,21-/m0/s1
InChIKeyCJKUTLBCZUUSSL-ACRUOGEOSA-N
MW618.48 g/mol
LogP4.51
Rot. Bonds9

About 1-(2,6-dichlorophenyl)-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide

1-(2,6-dichlorophenyl)-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide (PubChem CID 10175441) has the molecular formula C27H32Cl2F3N5O4 and a molecular weight of 618.48 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide
PubChem CID10175441
Molecular FormulaC27H32Cl2F3N5O4
Molecular Weight618.48 g/mol
Exact Mass617.18
IUPAC Name1-(2,6-dichlorophenyl)-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide
SMILESCc1nn(-c2c(Cl)cccc2Cl)cc1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C
InChIInChI=1S/C27H32Cl2F3N5O4/c1-13(2)20(23(38)27(30,31)32)33-25(40)19-10-7-11-36(19)26(41)21(14(3)4)34-24(39)16-12-37(35-15(16)5)22-17(28)8-6-9-18(22)29/h6,8-9,12-14,19-21H,7,10-11H2,1-5H3,(H,33,40)(H,34,39)/t19-,20-,21-/m0/s1
InChIKeyCJKUTLBCZUUSSL-ACRUOGEOSA-N
XLogP4.51
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(2,6-dichlorophenyl)-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-(2,6-dichlorophenyl)-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide (CID 10175441) is 1-(2,6-dichlorophenyl)-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(2,6-dichlorophenyl)-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide is Cc1nn(-c2c(Cl)cccc2Cl)cc1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C.
What is the InChIKey of 1-(2,6-dichlorophenyl)-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide?
The InChIKey is CJKUTLBCZUUSSL-ACRUOGEOSA-N. The full InChI is InChI=1S/C27H32Cl2F3N5O4/c1-13(2)20(23(38)27(30,31)32)33-25(40)19-10-7-11-36(19)26(41)21(14(3)4)34-24(39)16-12-37(35-15(16)5)22-17(28)8-6-9-18(22)29/h6,8-9,12-14,19-21H,7,10-11H2,1-5H3,(H,33,40)(H,34,39)/t19-,20-,21-/m0/s1.
What are the key properties of 1-(2,6-dichlorophenyl)-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide?
1-(2,6-dichlorophenyl)-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide has a molecular weight of 618.48 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 10175441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).