1-[4-[1-tert-butyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea

C27H26N6O — CID 46888608

IUPAC1-[4-[1-tert-butyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea
SMILESCC(C)(C)n1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C27H26N6O/c1-27(2,3)33-17-23(21-13-15-28-25-22(21)14-16-29-25)24(32-33)18-9-11-20(12-10-18)31-26(34)30-19-7-5-4-6-8-19/h4-17H,1-3H3,(H,28,29)(H2,30,31,34)
InChIKeyWHYSRBRRFPMZRT-UHFFFAOYSA-N
MW450.55 g/mol
LogP6.49
Rot. Bonds4

About 1-[4-[1-tert-butyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea

1-[4-[1-tert-butyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea (PubChem CID 46888608) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is 1-[4-[1-tert-butyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[1-tert-butyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea
PubChem CID46888608
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC Name1-[4-[1-tert-butyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea
SMILESCC(C)(C)n1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C27H26N6O/c1-27(2,3)33-17-23(21-13-15-28-25-22(21)14-16-29-25)24(32-33)18-9-11-20(12-10-18)31-26(34)30-19-7-5-4-6-8-19/h4-17H,1-3H3,(H,28,29)(H2,30,31,34)
InChIKeyWHYSRBRRFPMZRT-UHFFFAOYSA-N
XLogP6.49
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-tert-butyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[1-tert-butyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea (CID 46888608) is 1-[4-[1-tert-butyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[1-tert-butyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[1-tert-butyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea is CC(C)(C)n1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1.
What is the InChIKey of 1-[4-[1-tert-butyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
The InChIKey is WHYSRBRRFPMZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O/c1-27(2,3)33-17-23(21-13-15-28-25-22(21)14-16-29-25)24(32-33)18-9-11-20(12-10-18)31-26(34)30-19-7-5-4-6-8-19/h4-17H,1-3H3,(H,28,29)(H2,30,31,34).
What are the key properties of 1-[4-[1-tert-butyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
1-[4-[1-tert-butyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea has a molecular weight of 450.55 g/mol, XLogP of 6.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-tert-butyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 46888608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).