methyl 2-[4-[2-[2-chloro-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetate

C27H23ClF2N4O3 — CID 159661455

IUPACmethyl 2-[4-[2-[2-chloro-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2cnc3c(c2)CC(c2cc(NC(=O)N4CCC(F)(F)C4)ccc2Cl)=N3)cc1
InChIInChI=1S/C27H23ClF2N4O3/c1-37-24(35)10-16-2-4-17(5-3-16)19-11-18-12-23(33-25(18)31-14-19)21-13-20(6-7-22(21)28)32-26(36)34-9-8-27(29,30)15-34/h2-7,11,13-14H,8-10,12,15H2,1H3,(H,32,36)
InChIKeyMSVZZLDVTGHUPR-UHFFFAOYSA-N
MW524.96 g/mol
LogP5.67
Rot. Bonds5

About methyl 2-[4-[2-[2-chloro-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetate

methyl 2-[4-[2-[2-chloro-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetate (PubChem CID 159661455) has the molecular formula C27H23ClF2N4O3 and a molecular weight of 524.96 g/mol. Its IUPAC name is methyl 2-[4-[2-[2-chloro-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[2-chloro-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetate
PubChem CID159661455
Molecular FormulaC27H23ClF2N4O3
Molecular Weight524.96 g/mol
Exact Mass524.14
IUPAC Namemethyl 2-[4-[2-[2-chloro-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2cnc3c(c2)CC(c2cc(NC(=O)N4CCC(F)(F)C4)ccc2Cl)=N3)cc1
InChIInChI=1S/C27H23ClF2N4O3/c1-37-24(35)10-16-2-4-17(5-3-16)19-11-18-12-23(33-25(18)31-14-19)21-13-20(6-7-22(21)28)32-26(36)34-9-8-27(29,30)15-34/h2-7,11,13-14H,8-10,12,15H2,1H3,(H,32,36)
InChIKeyMSVZZLDVTGHUPR-UHFFFAOYSA-N
XLogP5.67
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.96
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[2-chloro-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[2-[2-chloro-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetate (CID 159661455) is methyl 2-[4-[2-[2-chloro-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-[2-chloro-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-[2-chloro-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetate is COC(=O)Cc1ccc(-c2cnc3c(c2)CC(c2cc(NC(=O)N4CCC(F)(F)C4)ccc2Cl)=N3)cc1.
What is the InChIKey of methyl 2-[4-[2-[2-chloro-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetate?
The InChIKey is MSVZZLDVTGHUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N4O3/c1-37-24(35)10-16-2-4-17(5-3-16)19-11-18-12-23(33-25(18)31-14-19)21-13-20(6-7-22(21)28)32-26(36)34-9-8-27(29,30)15-34/h2-7,11,13-14H,8-10,12,15H2,1H3,(H,32,36).
What are the key properties of methyl 2-[4-[2-[2-chloro-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetate?
methyl 2-[4-[2-[2-chloro-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetate has a molecular weight of 524.96 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[2-chloro-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetate is sourced from PubChem (CID 159661455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).