[2-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3,5-difluorophenyl]urea

C24H19F2N7O2S — CID 175158867

IUPAC[2-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3,5-difluorophenyl]urea
SMILESN#Cc1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(-c2c(F)cc(F)cc2NC(N)=O)cc1
InChIInChI=1S/C24H19F2N7O2S/c25-15-9-17(26)20(18(10-15)31-24(28)34)14-3-1-13(2-4-14)19-16(11-27)23(33-5-7-35-8-6-33)36-21(19)22-29-12-30-32-22/h1-4,9-10,12H,5-8H2,(H3,28,31,34)(H,29,30,32)
InChIKeyDFWCLSJEWVZGEN-UHFFFAOYSA-N
MW507.53 g/mol
LogP4.34
Rot. Bonds5

About [2-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3,5-difluorophenyl]urea

[2-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3,5-difluorophenyl]urea (PubChem CID 175158867) has the molecular formula C24H19F2N7O2S and a molecular weight of 507.53 g/mol. Its IUPAC name is [2-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3,5-difluorophenyl]urea.

Molecular Properties

Compound Name[2-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3,5-difluorophenyl]urea
PubChem CID175158867
Molecular FormulaC24H19F2N7O2S
Molecular Weight507.53 g/mol
Exact Mass507.13
IUPAC Name[2-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3,5-difluorophenyl]urea
SMILESN#Cc1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(-c2c(F)cc(F)cc2NC(N)=O)cc1
InChIInChI=1S/C24H19F2N7O2S/c25-15-9-17(26)20(18(10-15)31-24(28)34)14-3-1-13(2-4-14)19-16(11-27)23(33-5-7-35-8-6-33)36-21(19)22-29-12-30-32-22/h1-4,9-10,12H,5-8H2,(H3,28,31,34)(H,29,30,32)
InChIKeyDFWCLSJEWVZGEN-UHFFFAOYSA-N
XLogP4.34
TPSA132.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3,5-difluorophenyl]urea?
The IUPAC name of [2-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3,5-difluorophenyl]urea (CID 175158867) is [2-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3,5-difluorophenyl]urea.
What is the SMILES notation for [2-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3,5-difluorophenyl]urea?
The canonical SMILES for [2-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3,5-difluorophenyl]urea is N#Cc1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(-c2c(F)cc(F)cc2NC(N)=O)cc1.
What is the InChIKey of [2-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3,5-difluorophenyl]urea?
The InChIKey is DFWCLSJEWVZGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N7O2S/c25-15-9-17(26)20(18(10-15)31-24(28)34)14-3-1-13(2-4-14)19-16(11-27)23(33-5-7-35-8-6-33)36-21(19)22-29-12-30-32-22/h1-4,9-10,12H,5-8H2,(H3,28,31,34)(H,29,30,32).
What are the key properties of [2-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3,5-difluorophenyl]urea?
[2-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3,5-difluorophenyl]urea has a molecular weight of 507.53 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3,5-difluorophenyl]urea is sourced from PubChem (CID 175158867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).