4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[2-(5-fluoro-1,2,4-oxadiazol-3-yl)ethyl]piperidine-1-carboxamide

C22H22ClFN8O2 — CID 58263674

IUPAC4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[2-(5-fluoro-1,2,4-oxadiazol-3-yl)ethyl]piperidine-1-carboxamide
SMILESO=C(NCCc1noc(F)n1)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIInChI=1S/C22H22ClFN8O2/c23-16-12-27-21(30-19(16)15-11-26-17-4-2-1-3-14(15)17)28-13-6-9-32(10-7-13)22(33)25-8-5-18-29-20(24)34-31-18/h1-4,11-13,26H,5-10H2,(H,25,33)(H,27,28,30)
InChIKeyCCGLVDZRCJWUTR-UHFFFAOYSA-N
MW484.92 g/mol
LogP3.63
Rot. Bonds6

About 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[2-(5-fluoro-1,2,4-oxadiazol-3-yl)ethyl]piperidine-1-carboxamide

4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[2-(5-fluoro-1,2,4-oxadiazol-3-yl)ethyl]piperidine-1-carboxamide (PubChem CID 58263674) has the molecular formula C22H22ClFN8O2 and a molecular weight of 484.92 g/mol. Its IUPAC name is 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[2-(5-fluoro-1,2,4-oxadiazol-3-yl)ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[2-(5-fluoro-1,2,4-oxadiazol-3-yl)ethyl]piperidine-1-carboxamide
PubChem CID58263674
Molecular FormulaC22H22ClFN8O2
Molecular Weight484.92 g/mol
Exact Mass484.15
IUPAC Name4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[2-(5-fluoro-1,2,4-oxadiazol-3-yl)ethyl]piperidine-1-carboxamide
SMILESO=C(NCCc1noc(F)n1)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIInChI=1S/C22H22ClFN8O2/c23-16-12-27-21(30-19(16)15-11-26-17-4-2-1-3-14(15)17)28-13-6-9-32(10-7-13)22(33)25-8-5-18-29-20(24)34-31-18/h1-4,11-13,26H,5-10H2,(H,25,33)(H,27,28,30)
InChIKeyCCGLVDZRCJWUTR-UHFFFAOYSA-N
XLogP3.63
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[2-(5-fluoro-1,2,4-oxadiazol-3-yl)ethyl]piperidine-1-carboxamide?
The IUPAC name of 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[2-(5-fluoro-1,2,4-oxadiazol-3-yl)ethyl]piperidine-1-carboxamide (CID 58263674) is 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[2-(5-fluoro-1,2,4-oxadiazol-3-yl)ethyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[2-(5-fluoro-1,2,4-oxadiazol-3-yl)ethyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[2-(5-fluoro-1,2,4-oxadiazol-3-yl)ethyl]piperidine-1-carboxamide is O=C(NCCc1noc(F)n1)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1.
What is the InChIKey of 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[2-(5-fluoro-1,2,4-oxadiazol-3-yl)ethyl]piperidine-1-carboxamide?
The InChIKey is CCGLVDZRCJWUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN8O2/c23-16-12-27-21(30-19(16)15-11-26-17-4-2-1-3-14(15)17)28-13-6-9-32(10-7-13)22(33)25-8-5-18-29-20(24)34-31-18/h1-4,11-13,26H,5-10H2,(H,25,33)(H,27,28,30).
What are the key properties of 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[2-(5-fluoro-1,2,4-oxadiazol-3-yl)ethyl]piperidine-1-carboxamide?
4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[2-(5-fluoro-1,2,4-oxadiazol-3-yl)ethyl]piperidine-1-carboxamide has a molecular weight of 484.92 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[2-(5-fluoro-1,2,4-oxadiazol-3-yl)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 58263674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).