3-[[5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid

C21H29N5O4 — CID 118961824

IUPAC3-[[5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid
SMILESCc1c(Nc2cnccc2C(=O)O)cnn1C1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H29N5O4/c1-14-17(24-18-12-22-9-7-16(18)19(27)28)13-23-26(14)15-6-5-10-25(11-8-15)20(29)30-21(2,3)4/h7,9,12-13,15,24H,5-6,8,10-11H2,1-4H3,(H,27,28)
InChIKeyTXNGAQAKVJUANV-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.99
Rot. Bonds4

About 3-[[5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid

3-[[5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid (PubChem CID 118961824) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[[5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid
PubChem CID118961824
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name3-[[5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid
SMILESCc1c(Nc2cnccc2C(=O)O)cnn1C1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H29N5O4/c1-14-17(24-18-12-22-9-7-16(18)19(27)28)13-23-26(14)15-6-5-10-25(11-8-15)20(29)30-21(2,3)4/h7,9,12-13,15,24H,5-6,8,10-11H2,1-4H3,(H,27,28)
InChIKeyTXNGAQAKVJUANV-UHFFFAOYSA-N
XLogP3.99
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl (4S)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-5-methylpyrazol-1-yl]azepane-1-carboxylate
CID 118969833
tert-butyl (4R)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-3-methylpyrazol-1-yl]azepane-1-carboxylate
CID 118969832
tert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate
CID 103982125
methyl 3-[[3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylate
CID 118961783
methyl 3-[[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylate
CID 118961699
3-[[5-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid
CID 118961725
tert-butyl 3-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329515
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-6-phenylindazole-4-carboxylic acid
CID 24746486
tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288867
tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate
CID 118961780
tert-butyl (3R)-3-(5-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate
CID 166162680
tert-butyl 4-(6-chloropyrazolo[5,4-b]pyridin-1-yl)piperidine-1-carboxylate
CID 163560176

Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid (CID 118961824) is 3-[[5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid is Cc1c(Nc2cnccc2C(=O)O)cnn1C1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 3-[[5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid?
The InChIKey is TXNGAQAKVJUANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-14-17(24-18-12-22-9-7-16(18)19(27)28)13-23-26(14)15-6-5-10-25(11-8-15)20(29)30-21(2,3)4/h7,9,12-13,15,24H,5-6,8,10-11H2,1-4H3,(H,27,28).
What are the key properties of 3-[[5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid?
3-[[5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 118961824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).