1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid

C27H34F3N5O4 — CID 134532541

IUPAC1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C(F)(F)F)cc1CNC1CC(C(=O)O)N(C(=O)C2CCCCC2)C1c1cccnc1N(C)C
InChIInChI=1S/C27H34F3N5O4/c1-34(2)23-19(10-7-11-31-23)22-20(32-14-17-12-18(27(28,29)30)15-33-24(17)39-3)13-21(26(37)38)35(22)25(36)16-8-5-4-6-9-16/h7,10-12,15-16,20-22,32H,4-6,8-9,13-14H2,1-3H3,(H,37,38)
InChIKeyNLMGSKNWIPPBMQ-UHFFFAOYSA-N
MW549.59 g/mol
LogP4.04
Rot. Bonds8

About 1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid

1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid (PubChem CID 134532541) has the molecular formula C27H34F3N5O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is 1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid
PubChem CID134532541
Molecular FormulaC27H34F3N5O4
Molecular Weight549.59 g/mol
Exact Mass549.26
IUPAC Name1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C(F)(F)F)cc1CNC1CC(C(=O)O)N(C(=O)C2CCCCC2)C1c1cccnc1N(C)C
InChIInChI=1S/C27H34F3N5O4/c1-34(2)23-19(10-7-11-31-23)22-20(32-14-17-12-18(27(28,29)30)15-33-24(17)39-3)13-21(26(37)38)35(22)25(36)16-8-5-4-6-9-16/h7,10-12,15-16,20-22,32H,4-6,8-9,13-14H2,1-3H3,(H,37,38)
InChIKeyNLMGSKNWIPPBMQ-UHFFFAOYSA-N
XLogP4.04
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid (CID 134532541) is 1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid is COc1ncc(C(F)(F)F)cc1CNC1CC(C(=O)O)N(C(=O)C2CCCCC2)C1c1cccnc1N(C)C.
What is the InChIKey of 1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid?
The InChIKey is NLMGSKNWIPPBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O4/c1-34(2)23-19(10-7-11-31-23)22-20(32-14-17-12-18(27(28,29)30)15-33-24(17)39-3)13-21(26(37)38)35(22)25(36)16-8-5-4-6-9-16/h7,10-12,15-16,20-22,32H,4-6,8-9,13-14H2,1-3H3,(H,37,38).
What are the key properties of 1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid?
1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid has a molecular weight of 549.59 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134532541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).