(2S,3R)-1-[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]-3-phenylpyrrolidine-2-carboxamide

C33H33Cl2N5O2 — CID 59727966

IUPAC(2S,3R)-1-[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]-3-phenylpyrrolidine-2-carboxamide
SMILESCC1(C)[C@@H](CC(=O)N2CC[C@H](c3ccccc3)[C@H]2C(N)=O)C[C@@H]1c1cc(-c2cccnc2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H33Cl2N5O2/c1-33(2)22(16-30(41)39-14-12-24(31(39)32(36)42)20-7-4-3-5-8-20)15-25(33)29-18-28(21-9-6-13-37-19-21)38-40(29)23-10-11-26(34)27(35)17-23/h3-11,13,17-19,22,24-25,31H,12,14-16H2,1-2H3,(H2,36,42)/t22-,24-,25-,31+/m1/s1
InChIKeyQQFMJYFHOYSYIV-PZOHYMCBSA-N
MW602.57 g/mol
LogP6.63
Rot. Bonds7

About (2S,3R)-1-[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]-3-phenylpyrrolidine-2-carboxamide

(2S,3R)-1-[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]-3-phenylpyrrolidine-2-carboxamide (PubChem CID 59727966) has the molecular formula C33H33Cl2N5O2 and a molecular weight of 602.57 g/mol. Its IUPAC name is (2S,3R)-1-[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]-3-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-1-[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]-3-phenylpyrrolidine-2-carboxamide
PubChem CID59727966
Molecular FormulaC33H33Cl2N5O2
Molecular Weight602.57 g/mol
Exact Mass601.20
IUPAC Name(2S,3R)-1-[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]-3-phenylpyrrolidine-2-carboxamide
SMILESCC1(C)[C@@H](CC(=O)N2CC[C@H](c3ccccc3)[C@H]2C(N)=O)C[C@@H]1c1cc(-c2cccnc2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H33Cl2N5O2/c1-33(2)22(16-30(41)39-14-12-24(31(39)32(36)42)20-7-4-3-5-8-20)15-25(33)29-18-28(21-9-6-13-37-19-21)38-40(29)23-10-11-26(34)27(35)17-23/h3-11,13,17-19,22,24-25,31H,12,14-16H2,1-2H3,(H2,36,42)/t22-,24-,25-,31+/m1/s1
InChIKeyQQFMJYFHOYSYIV-PZOHYMCBSA-N
XLogP6.63
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.57
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-1-[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]-3-phenylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]-3-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R)-1-[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]-3-phenylpyrrolidine-2-carboxamide (CID 59727966) is (2S,3R)-1-[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]-3-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-1-[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]-3-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R)-1-[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]-3-phenylpyrrolidine-2-carboxamide is CC1(C)[C@@H](CC(=O)N2CC[C@H](c3ccccc3)[C@H]2C(N)=O)C[C@@H]1c1cc(-c2cccnc2)nn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S,3R)-1-[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]-3-phenylpyrrolidine-2-carboxamide?
The InChIKey is QQFMJYFHOYSYIV-PZOHYMCBSA-N. The full InChI is InChI=1S/C33H33Cl2N5O2/c1-33(2)22(16-30(41)39-14-12-24(31(39)32(36)42)20-7-4-3-5-8-20)15-25(33)29-18-28(21-9-6-13-37-19-21)38-40(29)23-10-11-26(34)27(35)17-23/h3-11,13,17-19,22,24-25,31H,12,14-16H2,1-2H3,(H2,36,42)/t22-,24-,25-,31+/m1/s1.
What are the key properties of (2S,3R)-1-[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]-3-phenylpyrrolidine-2-carboxamide?
(2S,3R)-1-[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]-3-phenylpyrrolidine-2-carboxamide has a molecular weight of 602.57 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]-3-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59727966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).