1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-3-(2-morpholin-4-ylethyl)urea

C21H22ClF2N5O3 — CID 58065940

IUPAC1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-3-(2-morpholin-4-ylethyl)urea
SMILESO=C(NCCN1CCOCC1)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(Cl)cc23)c1F
InChIInChI=1S/C21H22ClF2N5O3/c22-12-9-13-14(11-27-20(13)26-10-12)19(30)17-15(23)1-2-16(18(17)24)28-21(31)25-3-4-29-5-7-32-8-6-29/h1-2,9-11,19,30H,3-8H2,(H,26,27)(H2,25,28,31)
InChIKeyPIDFGIIWXNLFGR-UHFFFAOYSA-N
MW465.89 g/mol
LogP3.03
Rot. Bonds6

About 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-3-(2-morpholin-4-ylethyl)urea

1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 58065940) has the molecular formula C21H22ClF2N5O3 and a molecular weight of 465.89 g/mol. Its IUPAC name is 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-3-(2-morpholin-4-ylethyl)urea
PubChem CID58065940
Molecular FormulaC21H22ClF2N5O3
Molecular Weight465.89 g/mol
Exact Mass465.14
IUPAC Name1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-3-(2-morpholin-4-ylethyl)urea
SMILESO=C(NCCN1CCOCC1)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(Cl)cc23)c1F
InChIInChI=1S/C21H22ClF2N5O3/c22-12-9-13-14(11-27-20(13)26-10-12)19(30)17-15(23)1-2-16(18(17)24)28-21(31)25-3-4-29-5-7-32-8-6-29/h1-2,9-11,19,30H,3-8H2,(H,26,27)(H2,25,28,31)
InChIKeyPIDFGIIWXNLFGR-UHFFFAOYSA-N
XLogP3.03
TPSA102.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.89
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-3-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-3-(2-morpholin-4-ylethyl)urea (CID 58065940) is 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-3-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-3-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-3-(2-morpholin-4-ylethyl)urea is O=C(NCCN1CCOCC1)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(Cl)cc23)c1F.
What is the InChIKey of 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-3-(2-morpholin-4-ylethyl)urea?
The InChIKey is PIDFGIIWXNLFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N5O3/c22-12-9-13-14(11-27-20(13)26-10-12)19(30)17-15(23)1-2-16(18(17)24)28-21(31)25-3-4-29-5-7-32-8-6-29/h1-2,9-11,19,30H,3-8H2,(H,26,27)(H2,25,28,31).
What are the key properties of 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-3-(2-morpholin-4-ylethyl)urea?
1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 465.89 g/mol, XLogP of 3.03, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-3-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 58065940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).