2-[[3-hydroxy-4-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-2-carbonyl]amino]acetic acid

C22H29N5O6 — CID 162731618

IUPAC2-[[3-hydroxy-4-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-2-carbonyl]amino]acetic acid
SMILESCc1c(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cnc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C22H29N5O6/c1-13-16(10-23-18(19(13)30)20(31)24-11-17(28)29)14-9-25-27(12-14)15-5-7-26(8-6-15)21(32)33-22(2,3)4/h9-10,12,15,30H,5-8,11H2,1-4H3,(H,24,31)(H,28,29)
InChIKeyHXNZJRFVQLJEBY-UHFFFAOYSA-N
MW459.50 g/mol
LogP2.35
Rot. Bonds5

About 2-[[3-hydroxy-4-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-2-carbonyl]amino]acetic acid

2-[[3-hydroxy-4-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-2-carbonyl]amino]acetic acid (PubChem CID 162731618) has the molecular formula C22H29N5O6 and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-[[3-hydroxy-4-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-4-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-2-carbonyl]amino]acetic acid
PubChem CID162731618
Molecular FormulaC22H29N5O6
Molecular Weight459.50 g/mol
Exact Mass459.21
IUPAC Name2-[[3-hydroxy-4-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-2-carbonyl]amino]acetic acid
SMILESCc1c(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cnc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C22H29N5O6/c1-13-16(10-23-18(19(13)30)20(31)24-11-17(28)29)14-9-25-27(12-14)15-5-7-26(8-6-15)21(32)33-22(2,3)4/h9-10,12,15,30H,5-8,11H2,1-4H3,(H,24,31)(H,28,29)
InChIKeyHXNZJRFVQLJEBY-UHFFFAOYSA-N
XLogP2.35
TPSA146.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-4-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[3-hydroxy-4-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-2-carbonyl]amino]acetic acid (CID 162731618) is 2-[[3-hydroxy-4-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-hydroxy-4-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[3-hydroxy-4-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-2-carbonyl]amino]acetic acid is Cc1c(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cnc(C(=O)NCC(=O)O)c1O.
What is the InChIKey of 2-[[3-hydroxy-4-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-2-carbonyl]amino]acetic acid?
The InChIKey is HXNZJRFVQLJEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O6/c1-13-16(10-23-18(19(13)30)20(31)24-11-17(28)29)14-9-25-27(12-14)15-5-7-26(8-6-15)21(32)33-22(2,3)4/h9-10,12,15,30H,5-8,11H2,1-4H3,(H,24,31)(H,28,29).
What are the key properties of 2-[[3-hydroxy-4-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-2-carbonyl]amino]acetic acid?
2-[[3-hydroxy-4-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-2-carbonyl]amino]acetic acid has a molecular weight of 459.50 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-4-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 162731618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).