2-tert-butyl-4-[3-chloro-5-[(5-chloro-1H-indol-3-yl)carbamoylamino]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid

C24H28Cl2N6O3 — CID 170154669

IUPAC2-tert-butyl-4-[3-chloro-5-[(5-chloro-1H-indol-3-yl)carbamoylamino]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid
SMILESCC(C)(C)C1(C)CN(c2ncc(NC(=O)Nc3c[nH]c4ccc(Cl)cc34)cc2Cl)CCN1C(=O)O
InChIInChI=1S/C24H28Cl2N6O3/c1-23(2,3)24(4)13-31(7-8-32(24)22(34)35)20-17(26)10-15(11-28-20)29-21(33)30-19-12-27-18-6-5-14(25)9-16(18)19/h5-6,9-12,27H,7-8,13H2,1-4H3,(H,34,35)(H2,29,30,33)
InChIKeyDNKATVKGYYRLLM-UHFFFAOYSA-N
MW519.43 g/mol
LogP6.12
Rot. Bonds3

About 2-tert-butyl-4-[3-chloro-5-[(5-chloro-1H-indol-3-yl)carbamoylamino]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid

2-tert-butyl-4-[3-chloro-5-[(5-chloro-1H-indol-3-yl)carbamoylamino]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 170154669) has the molecular formula C24H28Cl2N6O3 and a molecular weight of 519.43 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-chloro-5-[(5-chloro-1H-indol-3-yl)carbamoylamino]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[3-chloro-5-[(5-chloro-1H-indol-3-yl)carbamoylamino]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID170154669
Molecular FormulaC24H28Cl2N6O3
Molecular Weight519.43 g/mol
Exact Mass518.16
IUPAC Name2-tert-butyl-4-[3-chloro-5-[(5-chloro-1H-indol-3-yl)carbamoylamino]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid
SMILESCC(C)(C)C1(C)CN(c2ncc(NC(=O)Nc3c[nH]c4ccc(Cl)cc34)cc2Cl)CCN1C(=O)O
InChIInChI=1S/C24H28Cl2N6O3/c1-23(2,3)24(4)13-31(7-8-32(24)22(34)35)20-17(26)10-15(11-28-20)29-21(33)30-19-12-27-18-6-5-14(25)9-16(18)19/h5-6,9-12,27H,7-8,13H2,1-4H3,(H,34,35)(H2,29,30,33)
InChIKeyDNKATVKGYYRLLM-UHFFFAOYSA-N
XLogP6.12
TPSA113.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.43
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea
CID 156574509
1-(5-chloro-1H-indol-3-yl)-3-[5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea
CID 156574513
1-[5-chloro-6-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea
CID 156576796
1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[5-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea
CID 171401460
1-(5-chloro-1H-indol-3-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]urea
CID 175407715
1-(5-chloro-1H-indol-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea
CID 156574308
1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]urea
CID 156576861
1-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea
CID 156574918
1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
CID 156576772
1-[5-chloro-6-(3,3-difluoro-1-oxa-9-azaspiro[5.5]undecan-9-yl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea
CID 156576736
2-[(5-chloro-1H-indol-3-yl)amino]-N-[6-(4,4-difluorocyclohexyl)-5-methyl-3-pyridinyl]acetamide
CID 164554075
1-(5,6-difluoro-1H-indol-3-yl)-3-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxyethyl)-3-pyridinyl]urea
CID 156574923

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-chloro-5-[(5-chloro-1H-indol-3-yl)carbamoylamino]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[3-chloro-5-[(5-chloro-1H-indol-3-yl)carbamoylamino]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid (CID 170154669) is 2-tert-butyl-4-[3-chloro-5-[(5-chloro-1H-indol-3-yl)carbamoylamino]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[3-chloro-5-[(5-chloro-1H-indol-3-yl)carbamoylamino]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[3-chloro-5-[(5-chloro-1H-indol-3-yl)carbamoylamino]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid is CC(C)(C)C1(C)CN(c2ncc(NC(=O)Nc3c[nH]c4ccc(Cl)cc34)cc2Cl)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[3-chloro-5-[(5-chloro-1H-indol-3-yl)carbamoylamino]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is DNKATVKGYYRLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N6O3/c1-23(2,3)24(4)13-31(7-8-32(24)22(34)35)20-17(26)10-15(11-28-20)29-21(33)30-19-12-27-18-6-5-14(25)9-16(18)19/h5-6,9-12,27H,7-8,13H2,1-4H3,(H,34,35)(H2,29,30,33).
What are the key properties of 2-tert-butyl-4-[3-chloro-5-[(5-chloro-1H-indol-3-yl)carbamoylamino]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid?
2-tert-butyl-4-[3-chloro-5-[(5-chloro-1H-indol-3-yl)carbamoylamino]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 519.43 g/mol, XLogP of 6.12, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[3-chloro-5-[(5-chloro-1H-indol-3-yl)carbamoylamino]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 170154669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).