1-(2,6-difluorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea

C25H20F2N6O — CID 44587550

IUPAC1-(2,6-difluorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea
SMILESCCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3c(F)cccc3F)c2)n1
InChIInChI=1S/C25H20F2N6O/c1-2-33-14-19(17-9-11-28-24-18(17)10-12-29-24)22(32-33)15-5-3-6-16(13-15)30-25(34)31-23-20(26)7-4-8-21(23)27/h3-14H,2H2,1H3,(H,28,29)(H2,30,31,34)
InChIKeyIZDTVEXCUPMSAM-UHFFFAOYSA-N
MW458.47 g/mol
LogP6.04
Rot. Bonds5

About 1-(2,6-difluorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea

1-(2,6-difluorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea (PubChem CID 44587550) has the molecular formula C25H20F2N6O and a molecular weight of 458.47 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea
PubChem CID44587550
Molecular FormulaC25H20F2N6O
Molecular Weight458.47 g/mol
Exact Mass458.17
IUPAC Name1-(2,6-difluorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea
SMILESCCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3c(F)cccc3F)c2)n1
InChIInChI=1S/C25H20F2N6O/c1-2-33-14-19(17-9-11-28-24-18(17)10-12-29-24)22(32-33)15-5-3-6-16(13-15)30-25(34)31-23-20(26)7-4-8-21(23)27/h3-14H,2H2,1H3,(H,28,29)(H2,30,31,34)
InChIKeyIZDTVEXCUPMSAM-UHFFFAOYSA-N
XLogP6.04
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea (CID 44587550) is 1-(2,6-difluorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea is CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3c(F)cccc3F)c2)n1.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea?
The InChIKey is IZDTVEXCUPMSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O/c1-2-33-14-19(17-9-11-28-24-18(17)10-12-29-24)22(32-33)15-5-3-6-16(13-15)30-25(34)31-23-20(26)7-4-8-21(23)27/h3-14H,2H2,1H3,(H,28,29)(H2,30,31,34).
What are the key properties of 1-(2,6-difluorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea?
1-(2,6-difluorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea has a molecular weight of 458.47 g/mol, XLogP of 6.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea is sourced from PubChem (CID 44587550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).