(2S,3S,4S,5S)-3-tert-butyl-1-(3,3-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-2-carboxylic acid

C30H38F5N5O4 — CID 140858078

IUPAC(2S,3S,4S,5S)-3-tert-butyl-1-(3,3-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C(F)(F)F)cc1N[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCC(F)(F)C2)[C@H]1c1cccnc1N(C)C
InChIInChI=1S/C30H38F5N5O4/c1-28(2,3)20-21(38-19-13-17(30(33,34)35)15-37-25(19)44-6)22(18-10-8-12-36-24(18)39(4)5)40(23(20)27(42)43)26(41)16-9-7-11-29(31,32)14-16/h8,10,12-13,15-16,20-23,38H,7,9,11,14H2,1-6H3,(H,42,43)/t16?,20-,21-,22-,23-/m0/s1
InChIKeyHBIPZNHMKNMOJE-ASYUYLQXSA-N
MW627.66 g/mol
LogP5.88
Rot. Bonds7

About (2S,3S,4S,5S)-3-tert-butyl-1-(3,3-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-1-(3,3-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-2-carboxylic acid (PubChem CID 140858078) has the molecular formula C30H38F5N5O4 and a molecular weight of 627.66 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-1-(3,3-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-1-(3,3-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-2-carboxylic acid
PubChem CID140858078
Molecular FormulaC30H38F5N5O4
Molecular Weight627.66 g/mol
Exact Mass627.28
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-1-(3,3-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C(F)(F)F)cc1N[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCC(F)(F)C2)[C@H]1c1cccnc1N(C)C
InChIInChI=1S/C30H38F5N5O4/c1-28(2,3)20-21(38-19-13-17(30(33,34)35)15-37-25(19)44-6)22(18-10-8-12-36-24(18)39(4)5)40(23(20)27(42)43)26(41)16-9-7-11-29(31,32)14-16/h8,10,12-13,15-16,20-23,38H,7,9,11,14H2,1-6H3,(H,42,43)/t16?,20-,21-,22-,23-/m0/s1
InChIKeyHBIPZNHMKNMOJE-ASYUYLQXSA-N
XLogP5.88
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.66
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4S,5S)-3-tert-butyl-1-(3,3-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-(3,3-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-(3,3-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-2-carboxylic acid (CID 140858078) is (2S,3S,4S,5S)-3-tert-butyl-1-(3,3-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-1-(3,3-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-1-(3,3-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-2-carboxylic acid is COc1ncc(C(F)(F)F)cc1N[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCC(F)(F)C2)[C@H]1c1cccnc1N(C)C.
What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-1-(3,3-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-2-carboxylic acid?
The InChIKey is HBIPZNHMKNMOJE-ASYUYLQXSA-N. The full InChI is InChI=1S/C30H38F5N5O4/c1-28(2,3)20-21(38-19-13-17(30(33,34)35)15-37-25(19)44-6)22(18-10-8-12-36-24(18)39(4)5)40(23(20)27(42)43)26(41)16-9-7-11-29(31,32)14-16/h8,10,12-13,15-16,20-23,38H,7,9,11,14H2,1-6H3,(H,42,43)/t16?,20-,21-,22-,23-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-1-(3,3-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-1-(3,3-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-2-carboxylic acid has a molecular weight of 627.66 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-3-tert-butyl-1-(3,3-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).