3-[[(1R)-6-(N-methyl-4-pyrazol-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid

C27H27N5O2 — CID 118598026

IUPAC3-[[(1R)-6-(N-methyl-4-pyrazol-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCN(c1ccc(-n2cccn2)cc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O
InChIInChI=1S/C27H27N5O2/c1-31(21-6-8-22(9-7-21)32-15-3-13-30-32)23-10-11-24-19(16-23)4-2-5-20(24)17-29-26-18-28-14-12-25(26)27(33)34/h3,6-16,18,20,29H,2,4-5,17H2,1H3,(H,33,34)/t20-/m0/s1
InChIKeyJNQZEVZQSGTTTG-FQEVSTJZSA-N
MW453.55 g/mol
LogP5.27
Rot. Bonds7

About 3-[[(1R)-6-(N-methyl-4-pyrazol-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid

3-[[(1R)-6-(N-methyl-4-pyrazol-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 118598026) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 3-[[(1R)-6-(N-methyl-4-pyrazol-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(1R)-6-(N-methyl-4-pyrazol-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID118598026
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name3-[[(1R)-6-(N-methyl-4-pyrazol-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCN(c1ccc(-n2cccn2)cc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O
InChIInChI=1S/C27H27N5O2/c1-31(21-6-8-22(9-7-21)32-15-3-13-30-32)23-10-11-24-19(16-23)4-2-5-20(24)17-29-26-18-28-14-12-25(26)27(33)34/h3,6-16,18,20,29H,2,4-5,17H2,1H3,(H,33,34)/t20-/m0/s1
InChIKeyJNQZEVZQSGTTTG-FQEVSTJZSA-N
XLogP5.27
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-6-(N-methyl-4-pyrazol-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(1R)-6-(N-methyl-4-pyrazol-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid (CID 118598026) is 3-[[(1R)-6-(N-methyl-4-pyrazol-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(1R)-6-(N-methyl-4-pyrazol-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(1R)-6-(N-methyl-4-pyrazol-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid is CN(c1ccc(-n2cccn2)cc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O.
What is the InChIKey of 3-[[(1R)-6-(N-methyl-4-pyrazol-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is JNQZEVZQSGTTTG-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-31(21-6-8-22(9-7-21)32-15-3-13-30-32)23-10-11-24-19(16-23)4-2-5-20(24)17-29-26-18-28-14-12-25(26)27(33)34/h3,6-16,18,20,29H,2,4-5,17H2,1H3,(H,33,34)/t20-/m0/s1.
What are the key properties of 3-[[(1R)-6-(N-methyl-4-pyrazol-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(1R)-6-(N-methyl-4-pyrazol-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 453.55 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-6-(N-methyl-4-pyrazol-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 118598026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).