1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(piperidine-1-carbonyl)cyclopropyl]urea

C23H22ClF2N5O3 — CID 137362756

About 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(piperidine-1-carbonyl)cyclopropyl]urea

1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(piperidine-1-carbonyl)cyclopropyl]urea (PubChem CID 137362756) has the molecular formula C23H22ClF2N5O3 and a molecular weight of 489.91 g/mol. Its IUPAC name is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(piperidine-1-carbonyl)cyclopropyl]urea.

Molecular Properties

• Compound Name: 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(piperidine-1-carbonyl)cyclopropyl]urea
• PubChem CID: 137362756
• Molecular Formula: C23H22ClF2N5O3
• Molecular Weight: 489.91 g/mol
• Exact Mass: 489.14
• IUPAC Name: 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(piperidine-1-carbonyl)cyclopropyl]urea
• SMILES: O=C(Nc1cc(F)c(Oc2ccnc3[nH]cc(Cl)c23)c(F)c1)NC1(C(=O)N2CCCCC2)CC1
• InChI: InChI=1S/C23H22ClF2N5O3/c24-14-12-28-20-18(14)17(4-7-27-20)34-19-15(25)10-13(11-16(19)26)29-22(33)30-23(5-6-23)21(32)31-8-2-1-3-9-31/h4,7,10-12H,1-3,5-6,8-9H2,(H,27,28)(H2,29,30,33)
• InChIKey: USBLQNVZSVKXFX-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.91
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(piperidine-1-carbonyl)cyclopropyl]urea?

The IUPAC name of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(piperidine-1-carbonyl)cyclopropyl]urea (CID 137362756) is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(piperidine-1-carbonyl)cyclopropyl]urea.

What is the SMILES notation for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(piperidine-1-carbonyl)cyclopropyl]urea?

The canonical SMILES for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(piperidine-1-carbonyl)cyclopropyl]urea is O=C(Nc1cc(F)c(Oc2ccnc3[nH]cc(Cl)c23)c(F)c1)NC1(C(=O)N2CCCCC2)CC1.

What is the InChIKey of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(piperidine-1-carbonyl)cyclopropyl]urea?

The InChIKey is USBLQNVZSVKXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N5O3/c24-14-12-28-20-18(14)17(4-7-27-20)34-19-15(25)10-13(11-16(19)26)29-22(33)30-23(5-6-23)21(32)31-8-2-1-3-9-31/h4,7,10-12H,1-3,5-6,8-9H2,(H,27,28)(H2,29,30,33).

What are the key properties of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(piperidine-1-carbonyl)cyclopropyl]urea?

1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(piperidine-1-carbonyl)cyclopropyl]urea has a molecular weight of 489.91 g/mol, XLogP of 4.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(piperidine-1-carbonyl)cyclopropyl]urea is sourced from PubChem (CID 137362756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).