(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C27H30ClF3N4O5 — CID 53361877

IUPAC(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29ClN4O3.C2HF3O2/c26-20-7-2-1-6-18(20)11-13-28-24(32)22-8-4-14-30(22)25(33)21(29-23(31)19-9-10-19)15-17-5-3-12-27-16-17;3-2(4,5)1(6)7/h1-3,5-7,12,16,19,21-22H,4,8-11,13-15H2,(H,28,32)(H,29,31);(H,6,7)/t21-,22-;/m0./s1
InChIKeyHWNXBUSYZFSRHR-VROPFNGYSA-N
MW583.01 g/mol
LogP3.16
Rot. Bonds9

About (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53361877) has the molecular formula C27H30ClF3N4O5 and a molecular weight of 583.01 g/mol. Its IUPAC name is (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53361877
Molecular FormulaC27H30ClF3N4O5
Molecular Weight583.01 g/mol
Exact Mass582.19
IUPAC Name(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29ClN4O3.C2HF3O2/c26-20-7-2-1-6-18(20)11-13-28-24(32)22-8-4-14-30(22)25(33)21(29-23(31)19-9-10-19)15-17-5-3-12-27-16-17;3-2(4,5)1(6)7/h1-3,5-7,12,16,19,21-22H,4,8-11,13-15H2,(H,28,32)(H,29,31);(H,6,7)/t21-,22-;/m0./s1
InChIKeyHWNXBUSYZFSRHR-VROPFNGYSA-N
XLogP3.16
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.01
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 53361877) is (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)C1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HWNXBUSYZFSRHR-VROPFNGYSA-N. The full InChI is InChI=1S/C25H29ClN4O3.C2HF3O2/c26-20-7-2-1-6-18(20)11-13-28-24(32)22-8-4-14-30(22)25(33)21(29-23(31)19-9-10-19)15-17-5-3-12-27-16-17;3-2(4,5)1(6)7/h1-3,5-7,12,16,19,21-22H,4,8-11,13-15H2,(H,28,32)(H,29,31);(H,6,7)/t21-,22-;/m0./s1.
What are the key properties of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 583.01 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53361877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).