3-[4-[4-[(2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide

C30H33IN6O2 — CID 70665755

IUPAC3-[4-[4-[(2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(C(N)=O)c3)cnc3[nH]ccc23)CC1)c1ccc(I)cc1
InChIInChI=1S/C30H33IN6O2/c1-19(2)34-18-26(20-6-8-23(31)9-7-20)30(39)37-14-12-36(13-15-37)27-24-10-11-33-29(24)35-17-25(27)21-4-3-5-22(16-21)28(32)38/h3-11,16-17,19,26,34H,12-15,18H2,1-2H3,(H2,32,38)(H,33,35)/t26-/m1/s1
InChIKeyCATKUOSXGGNBKJ-AREMUKBSSA-N
MW636.54 g/mol
LogP4.36
Rot. Bonds8

About 3-[4-[4-[(2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide

3-[4-[4-[(2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 70665755) has the molecular formula C30H33IN6O2 and a molecular weight of 636.54 g/mol. Its IUPAC name is 3-[4-[4-[(2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound Name3-[4-[4-[(2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
PubChem CID70665755
Molecular FormulaC30H33IN6O2
Molecular Weight636.54 g/mol
Exact Mass636.17
IUPAC Name3-[4-[4-[(2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(C(N)=O)c3)cnc3[nH]ccc23)CC1)c1ccc(I)cc1
InChIInChI=1S/C30H33IN6O2/c1-19(2)34-18-26(20-6-8-23(31)9-7-20)30(39)37-14-12-36(13-15-37)27-24-10-11-33-29(24)35-17-25(27)21-4-3-5-22(16-21)28(32)38/h3-11,16-17,19,26,34H,12-15,18H2,1-2H3,(H2,32,38)(H,33,35)/t26-/m1/s1
InChIKeyCATKUOSXGGNBKJ-AREMUKBSSA-N
XLogP4.36
TPSA107.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.54
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The IUPAC name of 3-[4-[4-[(2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 70665755) is 3-[4-[4-[(2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.
What is the SMILES notation for 3-[4-[4-[(2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The canonical SMILES for 3-[4-[4-[(2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(C(N)=O)c3)cnc3[nH]ccc23)CC1)c1ccc(I)cc1.
What is the InChIKey of 3-[4-[4-[(2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The InChIKey is CATKUOSXGGNBKJ-AREMUKBSSA-N. The full InChI is InChI=1S/C30H33IN6O2/c1-19(2)34-18-26(20-6-8-23(31)9-7-20)30(39)37-14-12-36(13-15-37)27-24-10-11-33-29(24)35-17-25(27)21-4-3-5-22(16-21)28(32)38/h3-11,16-17,19,26,34H,12-15,18H2,1-2H3,(H2,32,38)(H,33,35)/t26-/m1/s1.
What are the key properties of 3-[4-[4-[(2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
3-[4-[4-[(2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 636.54 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 70665755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).