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

C22H20ClF2N5O4 — CID 137362840

IUPAC1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(morpholine-4-carbonyl)cyclopropyl]urea
SMILESO=C(Nc1cc(F)c(Oc2ccnc3[nH]cc(Cl)c23)c(F)c1)NC1(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C22H20ClF2N5O4/c23-13-11-27-19-17(13)16(1-4-26-19)34-18-14(24)9-12(10-15(18)25)28-21(32)29-22(2-3-22)20(31)30-5-7-33-8-6-30/h1,4,9-11H,2-3,5-8H2,(H,26,27)(H2,28,29,32)
InChIKeySXCWXJKJKSLZIA-UHFFFAOYSA-N
MW491.88 g/mol
LogP3.80
Rot. Bonds5

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

1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(morpholine-4-carbonyl)cyclopropyl]urea (PubChem CID 137362840) has the molecular formula C22H20ClF2N5O4 and a molecular weight of 491.88 g/mol. Its IUPAC name is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(morpholine-4-carbonyl)cyclopropyl]urea.

Molecular Properties

Compound Name1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(morpholine-4-carbonyl)cyclopropyl]urea
PubChem CID137362840
Molecular FormulaC22H20ClF2N5O4
Molecular Weight491.88 g/mol
Exact Mass491.12
IUPAC Name1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(morpholine-4-carbonyl)cyclopropyl]urea
SMILESO=C(Nc1cc(F)c(Oc2ccnc3[nH]cc(Cl)c23)c(F)c1)NC1(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C22H20ClF2N5O4/c23-13-11-27-19-17(13)16(1-4-26-19)34-18-14(24)9-12(10-15(18)25)28-21(32)29-22(2-3-22)20(31)30-5-7-33-8-6-30/h1,4,9-11H,2-3,5-8H2,(H,26,27)(H2,28,29,32)
InChIKeySXCWXJKJKSLZIA-UHFFFAOYSA-N
XLogP3.80
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.88
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-(morpholine-4-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-(morpholine-4-carbonyl)cyclopropyl]urea (CID 137362840) is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(morpholine-4-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-(morpholine-4-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-(morpholine-4-carbonyl)cyclopropyl]urea is O=C(Nc1cc(F)c(Oc2ccnc3[nH]cc(Cl)c23)c(F)c1)NC1(C(=O)N2CCOCC2)CC1.
What is the InChIKey of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(morpholine-4-carbonyl)cyclopropyl]urea?
The InChIKey is SXCWXJKJKSLZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N5O4/c23-13-11-27-19-17(13)16(1-4-26-19)34-18-14(24)9-12(10-15(18)25)28-21(32)29-22(2-3-22)20(31)30-5-7-33-8-6-30/h1,4,9-11H,2-3,5-8H2,(H,26,27)(H2,28,29,32).
What are the key properties of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(morpholine-4-carbonyl)cyclopropyl]urea?
1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(morpholine-4-carbonyl)cyclopropyl]urea has a molecular weight of 491.88 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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-(morpholine-4-carbonyl)cyclopropyl]urea is sourced from PubChem (CID 137362840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).