2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

C30H33ClFN5O2 — CID 68796422

IUPAC2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCOc1cc(F)cc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)C(CNC(C)C)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C30H33ClFN5O2/c1-19(2)34-18-27(20-4-6-22(31)7-5-20)30(38)37-12-10-36(11-13-37)28-25-8-9-33-29(25)35-17-26(28)21-14-23(32)16-24(15-21)39-3/h4-9,14-17,19,27,34H,10-13,18H2,1-3H3,(H,33,35)
InChIKeyPQQWIEDINYOLQX-UHFFFAOYSA-N
MW550.08 g/mol
LogP5.46
Rot. Bonds8

About 2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 68796422) has the molecular formula C30H33ClFN5O2 and a molecular weight of 550.08 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
PubChem CID68796422
Molecular FormulaC30H33ClFN5O2
Molecular Weight550.08 g/mol
Exact Mass549.23
IUPAC Name2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCOc1cc(F)cc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)C(CNC(C)C)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C30H33ClFN5O2/c1-19(2)34-18-27(20-4-6-22(31)7-5-20)30(38)37-12-10-36(11-13-37)28-25-8-9-33-29(25)35-17-26(28)21-14-23(32)16-24(15-21)39-3/h4-9,14-17,19,27,34H,10-13,18H2,1-3H3,(H,33,35)
InChIKeyPQQWIEDINYOLQX-UHFFFAOYSA-N
XLogP5.46
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.08
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one with MolForge

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Related Compounds

4-Fluoro-2-((2-((2-methoxy-4-(1-propylpiperidin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218600
4-fluoro-2-[(2-{[2-methoxy-4-(1-propylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218601
4-[[(3S,4R)-3-fluoro-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 162650738
4-[[(3R,4R)-3-fluoro-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 162646128
(1S,2S,3R,4R)-3-{6-Chloro-2-[2-methoxy-4-(4-methyl-piperazin-1-ylmethyl)-phenyl]-3H-imidazo[4,5-b]pyridine-7-ylamino}-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid amide
CID 90665988
US20230348426, Example 717
CID 169319052
2-(4-chlorophenyl)-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]piperidin-4-yl]propanamide
CID 44525961
N-(2-(3-((4-(3-chlorophenyl)piperazin-1-yl)methyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridin-1-yl)ethyl)acetamide
CID 54586061
N-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclohexanecarboxamide
CID 118714184
N-(3-chloro-4-fluorophenyl)-2-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide
CID 134806010
[4-(4-methoxyphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 141404263
N-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylacetamide
CID 155556093

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (CID 68796422) is 2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is COc1cc(F)cc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)C(CNC(C)C)c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The InChIKey is PQQWIEDINYOLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN5O2/c1-19(2)34-18-27(20-4-6-22(31)7-5-20)30(38)37-12-10-36(11-13-37)28-25-8-9-33-29(25)35-17-26(28)21-14-23(32)16-24(15-21)39-3/h4-9,14-17,19,27,34H,10-13,18H2,1-3H3,(H,33,35).
What are the key properties of 2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 550.08 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 68796422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).