N-ethyl-2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide

C27H25N7O2 — CID 46888677

IUPACN-ethyl-2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide
SMILESCCNC(=O)Cn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C27H25N7O2/c1-2-28-24(35)17-34-16-23(21-12-14-29-26-22(21)13-15-30-26)25(33-34)18-8-10-20(11-9-18)32-27(36)31-19-6-4-3-5-7-19/h3-16H,2,17H2,1H3,(H,28,35)(H,29,30)(H2,31,32,36)
InChIKeyHEUIHAJXEGXNNB-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.87
Rot. Bonds7

About N-ethyl-2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide

N-ethyl-2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide (PubChem CID 46888677) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is N-ethyl-2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide
PubChem CID46888677
Molecular FormulaC27H25N7O2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC NameN-ethyl-2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide
SMILESCCNC(=O)Cn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C27H25N7O2/c1-2-28-24(35)17-34-16-23(21-12-14-29-26-22(21)13-15-30-26)25(33-34)18-8-10-20(11-9-18)32-27(36)31-19-6-4-3-5-7-19/h3-16H,2,17H2,1H3,(H,28,35)(H,29,30)(H2,31,32,36)
InChIKeyHEUIHAJXEGXNNB-UHFFFAOYSA-N
XLogP4.87
TPSA116.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide?
The IUPAC name of N-ethyl-2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide (CID 46888677) is N-ethyl-2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-ethyl-2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-ethyl-2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide is CCNC(=O)Cn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1.
What is the InChIKey of N-ethyl-2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide?
The InChIKey is HEUIHAJXEGXNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2/c1-2-28-24(35)17-34-16-23(21-12-14-29-26-22(21)13-15-30-26)25(33-34)18-8-10-20(11-9-18)32-27(36)31-19-6-4-3-5-7-19/h3-16H,2,17H2,1H3,(H,28,35)(H,29,30)(H2,31,32,36).
What are the key properties of N-ethyl-2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide?
N-ethyl-2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide has a molecular weight of 479.54 g/mol, XLogP of 4.87, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 46888677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).