4-[3-tert-butyl-4-[1-(oxan-2-yl)-3-(pyridin-4-ylcarbamoyl)indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid

C31H37N7O4 — CID 175282628

IUPAC4-[3-tert-butyl-4-[1-(oxan-2-yl)-3-(pyridin-4-ylcarbamoyl)indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)c1nn(C2CCN(C(=O)O)CC2)cc1-c1ccc2c(c1)c(C(=O)Nc1ccncc1)nn2C1CCCCO1
InChIInChI=1S/C31H37N7O4/c1-31(2,3)28-24(19-37(35-28)22-11-15-36(16-12-22)30(40)41)20-7-8-25-23(18-20)27(29(39)33-21-9-13-32-14-10-21)34-38(25)26-6-4-5-17-42-26/h7-10,13-14,18-19,22,26H,4-6,11-12,15-17H2,1-3H3,(H,40,41)(H,32,33,39)
InChIKeyZQPUKMLPDCHKIX-UHFFFAOYSA-N
MW571.68 g/mol
LogP5.86
Rot. Bonds5

About 4-[3-tert-butyl-4-[1-(oxan-2-yl)-3-(pyridin-4-ylcarbamoyl)indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid

4-[3-tert-butyl-4-[1-(oxan-2-yl)-3-(pyridin-4-ylcarbamoyl)indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 175282628) has the molecular formula C31H37N7O4 and a molecular weight of 571.68 g/mol. Its IUPAC name is 4-[3-tert-butyl-4-[1-(oxan-2-yl)-3-(pyridin-4-ylcarbamoyl)indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-tert-butyl-4-[1-(oxan-2-yl)-3-(pyridin-4-ylcarbamoyl)indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID175282628
Molecular FormulaC31H37N7O4
Molecular Weight571.68 g/mol
Exact Mass571.29
IUPAC Name4-[3-tert-butyl-4-[1-(oxan-2-yl)-3-(pyridin-4-ylcarbamoyl)indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)c1nn(C2CCN(C(=O)O)CC2)cc1-c1ccc2c(c1)c(C(=O)Nc1ccncc1)nn2C1CCCCO1
InChIInChI=1S/C31H37N7O4/c1-31(2,3)28-24(19-37(35-28)22-11-15-36(16-12-22)30(40)41)20-7-8-25-23(18-20)27(29(39)33-21-9-13-32-14-10-21)34-38(25)26-6-4-5-17-42-26/h7-10,13-14,18-19,22,26H,4-6,11-12,15-17H2,1-3H3,(H,40,41)(H,32,33,39)
InChIKeyZQPUKMLPDCHKIX-UHFFFAOYSA-N
XLogP5.86
TPSA127.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-4-[1-(oxan-2-yl)-3-(pyridin-4-ylcarbamoyl)indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-tert-butyl-4-[1-(oxan-2-yl)-3-(pyridin-4-ylcarbamoyl)indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid (CID 175282628) is 4-[3-tert-butyl-4-[1-(oxan-2-yl)-3-(pyridin-4-ylcarbamoyl)indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-tert-butyl-4-[1-(oxan-2-yl)-3-(pyridin-4-ylcarbamoyl)indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-tert-butyl-4-[1-(oxan-2-yl)-3-(pyridin-4-ylcarbamoyl)indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid is CC(C)(C)c1nn(C2CCN(C(=O)O)CC2)cc1-c1ccc2c(c1)c(C(=O)Nc1ccncc1)nn2C1CCCCO1.
What is the InChIKey of 4-[3-tert-butyl-4-[1-(oxan-2-yl)-3-(pyridin-4-ylcarbamoyl)indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is ZQPUKMLPDCHKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O4/c1-31(2,3)28-24(19-37(35-28)22-11-15-36(16-12-22)30(40)41)20-7-8-25-23(18-20)27(29(39)33-21-9-13-32-14-10-21)34-38(25)26-6-4-5-17-42-26/h7-10,13-14,18-19,22,26H,4-6,11-12,15-17H2,1-3H3,(H,40,41)(H,32,33,39).
What are the key properties of 4-[3-tert-butyl-4-[1-(oxan-2-yl)-3-(pyridin-4-ylcarbamoyl)indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid?
4-[3-tert-butyl-4-[1-(oxan-2-yl)-3-(pyridin-4-ylcarbamoyl)indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 571.68 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-tert-butyl-4-[1-(oxan-2-yl)-3-(pyridin-4-ylcarbamoyl)indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175282628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).