1-[5-chloro-4-(pyridin-3-ylmethoxy)-2-pyrrolidin-1-ylphenyl]-3-(5-cyanopyrazin-2-yl)urea

C22H20ClN7O2 — CID 23646818

IUPAC1-[5-chloro-4-(pyridin-3-ylmethoxy)-2-pyrrolidin-1-ylphenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESN#Cc1cnc(NC(=O)Nc2cc(Cl)c(OCc3cccnc3)cc2N2CCCC2)cn1
InChIInChI=1S/C22H20ClN7O2/c23-17-8-18(28-22(31)29-21-13-26-16(10-24)12-27-21)19(30-6-1-2-7-30)9-20(17)32-14-15-4-3-5-25-11-15/h3-5,8-9,11-13H,1-2,6-7,14H2,(H2,27,28,29,31)
InChIKeyHTBDVDNDLDNEJI-UHFFFAOYSA-N
MW449.90 g/mol
LogP4.22
Rot. Bonds6

About 1-[5-chloro-4-(pyridin-3-ylmethoxy)-2-pyrrolidin-1-ylphenyl]-3-(5-cyanopyrazin-2-yl)urea

1-[5-chloro-4-(pyridin-3-ylmethoxy)-2-pyrrolidin-1-ylphenyl]-3-(5-cyanopyrazin-2-yl)urea (PubChem CID 23646818) has the molecular formula C22H20ClN7O2 and a molecular weight of 449.90 g/mol. Its IUPAC name is 1-[5-chloro-4-(pyridin-3-ylmethoxy)-2-pyrrolidin-1-ylphenyl]-3-(5-cyanopyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[5-chloro-4-(pyridin-3-ylmethoxy)-2-pyrrolidin-1-ylphenyl]-3-(5-cyanopyrazin-2-yl)urea
PubChem CID23646818
Molecular FormulaC22H20ClN7O2
Molecular Weight449.90 g/mol
Exact Mass449.14
IUPAC Name1-[5-chloro-4-(pyridin-3-ylmethoxy)-2-pyrrolidin-1-ylphenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESN#Cc1cnc(NC(=O)Nc2cc(Cl)c(OCc3cccnc3)cc2N2CCCC2)cn1
InChIInChI=1S/C22H20ClN7O2/c23-17-8-18(28-22(31)29-21-13-26-16(10-24)12-27-21)19(30-6-1-2-7-30)9-20(17)32-14-15-4-3-5-25-11-15/h3-5,8-9,11-13H,1-2,6-7,14H2,(H2,27,28,29,31)
InChIKeyHTBDVDNDLDNEJI-UHFFFAOYSA-N
XLogP4.22
TPSA116.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-(pyridin-3-ylmethoxy)-2-pyrrolidin-1-ylphenyl]-3-(5-cyanopyrazin-2-yl)urea?
The IUPAC name of 1-[5-chloro-4-(pyridin-3-ylmethoxy)-2-pyrrolidin-1-ylphenyl]-3-(5-cyanopyrazin-2-yl)urea (CID 23646818) is 1-[5-chloro-4-(pyridin-3-ylmethoxy)-2-pyrrolidin-1-ylphenyl]-3-(5-cyanopyrazin-2-yl)urea.
What is the SMILES notation for 1-[5-chloro-4-(pyridin-3-ylmethoxy)-2-pyrrolidin-1-ylphenyl]-3-(5-cyanopyrazin-2-yl)urea?
The canonical SMILES for 1-[5-chloro-4-(pyridin-3-ylmethoxy)-2-pyrrolidin-1-ylphenyl]-3-(5-cyanopyrazin-2-yl)urea is N#Cc1cnc(NC(=O)Nc2cc(Cl)c(OCc3cccnc3)cc2N2CCCC2)cn1.
What is the InChIKey of 1-[5-chloro-4-(pyridin-3-ylmethoxy)-2-pyrrolidin-1-ylphenyl]-3-(5-cyanopyrazin-2-yl)urea?
The InChIKey is HTBDVDNDLDNEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O2/c23-17-8-18(28-22(31)29-21-13-26-16(10-24)12-27-21)19(30-6-1-2-7-30)9-20(17)32-14-15-4-3-5-25-11-15/h3-5,8-9,11-13H,1-2,6-7,14H2,(H2,27,28,29,31).
What are the key properties of 1-[5-chloro-4-(pyridin-3-ylmethoxy)-2-pyrrolidin-1-ylphenyl]-3-(5-cyanopyrazin-2-yl)urea?
1-[5-chloro-4-(pyridin-3-ylmethoxy)-2-pyrrolidin-1-ylphenyl]-3-(5-cyanopyrazin-2-yl)urea has a molecular weight of 449.90 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-(pyridin-3-ylmethoxy)-2-pyrrolidin-1-ylphenyl]-3-(5-cyanopyrazin-2-yl)urea is sourced from PubChem (CID 23646818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).