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

C33H29N7O2 — CID 46888680

IUPACN-[4-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide
SMILESCCn1cc(-c2ccnc3[nH]c(-c4ccc(NC(C)=O)cc4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C33H29N7O2/c1-3-40-20-29(31(39-40)23-11-15-26(16-12-23)37-33(42)36-24-7-5-4-6-8-24)27-17-18-34-32-28(27)19-30(38-32)22-9-13-25(14-10-22)35-21(2)41/h4-20H,3H2,1-2H3,(H,34,38)(H,35,41)(H2,36,37,42)
InChIKeyNYHVIVWBHLTODF-UHFFFAOYSA-N
MW555.64 g/mol
LogP7.38
Rot. Bonds7

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

N-[4-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide (PubChem CID 46888680) has the molecular formula C33H29N7O2 and a molecular weight of 555.64 g/mol. Its IUPAC name is N-[4-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide
PubChem CID46888680
Molecular FormulaC33H29N7O2
Molecular Weight555.64 g/mol
Exact Mass555.24
IUPAC NameN-[4-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide
SMILESCCn1cc(-c2ccnc3[nH]c(-c4ccc(NC(C)=O)cc4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C33H29N7O2/c1-3-40-20-29(31(39-40)23-11-15-26(16-12-23)37-33(42)36-24-7-5-4-6-8-24)27-17-18-34-32-28(27)19-30(38-32)22-9-13-25(14-10-22)35-21(2)41/h4-20H,3H2,1-2H3,(H,34,38)(H,35,41)(H2,36,37,42)
InChIKeyNYHVIVWBHLTODF-UHFFFAOYSA-N
XLogP7.38
TPSA116.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 57.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide (CID 46888680) is N-[4-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide is CCn1cc(-c2ccnc3[nH]c(-c4ccc(NC(C)=O)cc4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1.
What is the InChIKey of N-[4-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide?
The InChIKey is NYHVIVWBHLTODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7O2/c1-3-40-20-29(31(39-40)23-11-15-26(16-12-23)37-33(42)36-24-7-5-4-6-8-24)27-17-18-34-32-28(27)19-30(38-32)22-9-13-25(14-10-22)35-21(2)41/h4-20H,3H2,1-2H3,(H,34,38)(H,35,41)(H2,36,37,42).
What are the key properties of N-[4-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide?
N-[4-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide has a molecular weight of 555.64 g/mol, XLogP of 7.38, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide is sourced from PubChem (CID 46888680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).