2-[4-[5-chloro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetic acid

C22H18ClN3O3S — CID 54675153

IUPAC2-[4-[5-chloro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2cc3c(-c4cnc(C5(O)CCC5)s4)c(Cl)cnc3[nH]2)cc1
InChIInChI=1S/C22H18ClN3O3S/c23-15-10-24-20-14(19(15)17-11-25-21(30-17)22(29)6-1-7-22)9-16(26-20)13-4-2-12(3-5-13)8-18(27)28/h2-5,9-11,29H,1,6-8H2,(H,24,26)(H,27,28)
InChIKeyCRZMWVKZEGJUGG-UHFFFAOYSA-N
MW439.92 g/mol
LogP5.01
Rot. Bonds5

About 2-[4-[5-chloro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetic acid

2-[4-[5-chloro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetic acid (PubChem CID 54675153) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is 2-[4-[5-chloro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-chloro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetic acid
PubChem CID54675153
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC Name2-[4-[5-chloro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2cc3c(-c4cnc(C5(O)CCC5)s4)c(Cl)cnc3[nH]2)cc1
InChIInChI=1S/C22H18ClN3O3S/c23-15-10-24-20-14(19(15)17-11-25-21(30-17)22(29)6-1-7-22)9-16(26-20)13-4-2-12(3-5-13)8-18(27)28/h2-5,9-11,29H,1,6-8H2,(H,24,26)(H,27,28)
InChIKeyCRZMWVKZEGJUGG-UHFFFAOYSA-N
XLogP5.01
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[5-chloro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetic acid (CID 54675153) is 2-[4-[5-chloro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[5-chloro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[5-chloro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetic acid is O=C(O)Cc1ccc(-c2cc3c(-c4cnc(C5(O)CCC5)s4)c(Cl)cnc3[nH]2)cc1.
What is the InChIKey of 2-[4-[5-chloro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetic acid?
The InChIKey is CRZMWVKZEGJUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c23-15-10-24-20-14(19(15)17-11-25-21(30-17)22(29)6-1-7-22)9-16(26-20)13-4-2-12(3-5-13)8-18(27)28/h2-5,9-11,29H,1,6-8H2,(H,24,26)(H,27,28).
What are the key properties of 2-[4-[5-chloro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetic acid?
2-[4-[5-chloro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetic acid has a molecular weight of 439.92 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-chloro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetic acid is sourced from PubChem (CID 54675153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).