(2R)-2-methyl-2-[[2-methyl-4-[6-[(6-methyl-3-pyridinyl)carbamoylamino]pyrazin-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylic acid

C25H28N6O4 — CID 146346951

IUPAC(2R)-2-methyl-2-[[2-methyl-4-[6-[(6-methyl-3-pyridinyl)carbamoylamino]pyrazin-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2cncc(-c3ccc(OC[C@@]4(C)CCCN4C(=O)O)c(C)c3)n2)cn1
InChIInChI=1S/C25H28N6O4/c1-16-11-18(6-8-21(16)35-15-25(3)9-4-10-31(25)24(33)34)20-13-26-14-22(29-20)30-23(32)28-19-7-5-17(2)27-12-19/h5-8,11-14H,4,9-10,15H2,1-3H3,(H,33,34)(H2,28,29,30,32)/t25-/m1/s1
InChIKeyCGORMQXIXDPDMK-RUZDIDTESA-N
MW476.54 g/mol
LogP4.71
Rot. Bonds6

About (2R)-2-methyl-2-[[2-methyl-4-[6-[(6-methyl-3-pyridinyl)carbamoylamino]pyrazin-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylic acid

(2R)-2-methyl-2-[[2-methyl-4-[6-[(6-methyl-3-pyridinyl)carbamoylamino]pyrazin-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 146346951) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is (2R)-2-methyl-2-[[2-methyl-4-[6-[(6-methyl-3-pyridinyl)carbamoylamino]pyrazin-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-methyl-2-[[2-methyl-4-[6-[(6-methyl-3-pyridinyl)carbamoylamino]pyrazin-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylic acid
PubChem CID146346951
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Name(2R)-2-methyl-2-[[2-methyl-4-[6-[(6-methyl-3-pyridinyl)carbamoylamino]pyrazin-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2cncc(-c3ccc(OC[C@@]4(C)CCCN4C(=O)O)c(C)c3)n2)cn1
InChIInChI=1S/C25H28N6O4/c1-16-11-18(6-8-21(16)35-15-25(3)9-4-10-31(25)24(33)34)20-13-26-14-22(29-20)30-23(32)28-19-7-5-17(2)27-12-19/h5-8,11-14H,4,9-10,15H2,1-3H3,(H,33,34)(H2,28,29,30,32)/t25-/m1/s1
InChIKeyCGORMQXIXDPDMK-RUZDIDTESA-N
XLogP4.71
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-2-[[2-methyl-4-[6-[(6-methyl-3-pyridinyl)carbamoylamino]pyrazin-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-2-methyl-2-[[2-methyl-4-[6-[(6-methyl-3-pyridinyl)carbamoylamino]pyrazin-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylic acid (CID 146346951) is (2R)-2-methyl-2-[[2-methyl-4-[6-[(6-methyl-3-pyridinyl)carbamoylamino]pyrazin-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-methyl-2-[[2-methyl-4-[6-[(6-methyl-3-pyridinyl)carbamoylamino]pyrazin-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-methyl-2-[[2-methyl-4-[6-[(6-methyl-3-pyridinyl)carbamoylamino]pyrazin-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylic acid is Cc1ccc(NC(=O)Nc2cncc(-c3ccc(OC[C@@]4(C)CCCN4C(=O)O)c(C)c3)n2)cn1.
What is the InChIKey of (2R)-2-methyl-2-[[2-methyl-4-[6-[(6-methyl-3-pyridinyl)carbamoylamino]pyrazin-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is CGORMQXIXDPDMK-RUZDIDTESA-N. The full InChI is InChI=1S/C25H28N6O4/c1-16-11-18(6-8-21(16)35-15-25(3)9-4-10-31(25)24(33)34)20-13-26-14-22(29-20)30-23(32)28-19-7-5-17(2)27-12-19/h5-8,11-14H,4,9-10,15H2,1-3H3,(H,33,34)(H2,28,29,30,32)/t25-/m1/s1.
What are the key properties of (2R)-2-methyl-2-[[2-methyl-4-[6-[(6-methyl-3-pyridinyl)carbamoylamino]pyrazin-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylic acid?
(2R)-2-methyl-2-[[2-methyl-4-[6-[(6-methyl-3-pyridinyl)carbamoylamino]pyrazin-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 476.54 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-2-[[2-methyl-4-[6-[(6-methyl-3-pyridinyl)carbamoylamino]pyrazin-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 146346951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).