4-[3-(1,1-difluoropropyl)-4-(2-fluoroethyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]butanamide

C28H28F3N3O2 — CID 162552987

IUPAC4-[3-(1,1-difluoropropyl)-4-(2-fluoroethyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]butanamide
SMILESCCC(F)(F)c1cc(CCCC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)ccc1CCF
InChIInChI=1S/C28H28F3N3O2/c1-2-28(30,31)24-18-19(6-7-20(24)12-15-29)4-3-5-26(35)34-21-8-10-22(11-9-21)36-25-14-17-33-27-23(25)13-16-32-27/h6-11,13-14,16-18H,2-5,12,15H2,1H3,(H,32,33)(H,34,35)
InChIKeyMKDNYHRYIQCQNK-UHFFFAOYSA-N
MW495.55 g/mol
LogP7.33
Rot. Bonds11

About 4-[3-(1,1-difluoropropyl)-4-(2-fluoroethyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]butanamide

4-[3-(1,1-difluoropropyl)-4-(2-fluoroethyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]butanamide (PubChem CID 162552987) has the molecular formula C28H28F3N3O2 and a molecular weight of 495.55 g/mol. Its IUPAC name is 4-[3-(1,1-difluoropropyl)-4-(2-fluoroethyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]butanamide.

Molecular Properties

Compound Name4-[3-(1,1-difluoropropyl)-4-(2-fluoroethyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]butanamide
PubChem CID162552987
Molecular FormulaC28H28F3N3O2
Molecular Weight495.55 g/mol
Exact Mass495.21
IUPAC Name4-[3-(1,1-difluoropropyl)-4-(2-fluoroethyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]butanamide
SMILESCCC(F)(F)c1cc(CCCC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)ccc1CCF
InChIInChI=1S/C28H28F3N3O2/c1-2-28(30,31)24-18-19(6-7-20(24)12-15-29)4-3-5-26(35)34-21-8-10-22(11-9-21)36-25-14-17-33-27-23(25)13-16-32-27/h6-11,13-14,16-18H,2-5,12,15H2,1H3,(H,32,33)(H,34,35)
InChIKeyMKDNYHRYIQCQNK-UHFFFAOYSA-N
XLogP7.33
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-difluoropropyl)-4-(2-fluoroethyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]butanamide?
The IUPAC name of 4-[3-(1,1-difluoropropyl)-4-(2-fluoroethyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]butanamide (CID 162552987) is 4-[3-(1,1-difluoropropyl)-4-(2-fluoroethyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]butanamide.
What is the SMILES notation for 4-[3-(1,1-difluoropropyl)-4-(2-fluoroethyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]butanamide?
The canonical SMILES for 4-[3-(1,1-difluoropropyl)-4-(2-fluoroethyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]butanamide is CCC(F)(F)c1cc(CCCC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)ccc1CCF.
What is the InChIKey of 4-[3-(1,1-difluoropropyl)-4-(2-fluoroethyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]butanamide?
The InChIKey is MKDNYHRYIQCQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O2/c1-2-28(30,31)24-18-19(6-7-20(24)12-15-29)4-3-5-26(35)34-21-8-10-22(11-9-21)36-25-14-17-33-27-23(25)13-16-32-27/h6-11,13-14,16-18H,2-5,12,15H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 4-[3-(1,1-difluoropropyl)-4-(2-fluoroethyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]butanamide?
4-[3-(1,1-difluoropropyl)-4-(2-fluoroethyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]butanamide has a molecular weight of 495.55 g/mol, XLogP of 7.33, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,1-difluoropropyl)-4-(2-fluoroethyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]butanamide is sourced from PubChem (CID 162552987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).