1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2R)-2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea

C22H25ClF2N4O3S — CID 137424333

IUPAC1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2R)-2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea
SMILESCC(C)OC[C@@](C)(CO)CNC(=S)Nc1cc(F)c(Oc2ccnc3[nH]cc(Cl)c23)c(F)c1
InChIInChI=1S/C22H25ClF2N4O3S/c1-12(2)31-11-22(3,10-30)9-28-21(33)29-13-6-15(24)19(16(25)7-13)32-17-4-5-26-20-18(17)14(23)8-27-20/h4-8,12,30H,9-11H2,1-3H3,(H,26,27)(H2,28,29,33)/t22-/m1/s1
InChIKeyBLWAKVIQHJXPFL-JOCHJYFZSA-N
MW498.98 g/mol
LogP5.00
Rot. Bonds9

About 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2R)-2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea

1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2R)-2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea (PubChem CID 137424333) has the molecular formula C22H25ClF2N4O3S and a molecular weight of 498.98 g/mol. Its IUPAC name is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2R)-2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea.

Molecular Properties

Compound Name1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2R)-2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea
PubChem CID137424333
Molecular FormulaC22H25ClF2N4O3S
Molecular Weight498.98 g/mol
Exact Mass498.13
IUPAC Name1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2R)-2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea
SMILESCC(C)OC[C@@](C)(CO)CNC(=S)Nc1cc(F)c(Oc2ccnc3[nH]cc(Cl)c23)c(F)c1
InChIInChI=1S/C22H25ClF2N4O3S/c1-12(2)31-11-22(3,10-30)9-28-21(33)29-13-6-15(24)19(16(25)7-13)32-17-4-5-26-20-18(17)14(23)8-27-20/h4-8,12,30H,9-11H2,1-3H3,(H,26,27)(H2,28,29,33)/t22-/m1/s1
InChIKeyBLWAKVIQHJXPFL-JOCHJYFZSA-N
XLogP5.00
TPSA91.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.98
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2R)-2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea with MolForge

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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-[(2R)-2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea?
The IUPAC name of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2R)-2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea (CID 137424333) is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2R)-2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea.
What is the SMILES notation for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2R)-2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea?
The canonical SMILES for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2R)-2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea is CC(C)OC[C@@](C)(CO)CNC(=S)Nc1cc(F)c(Oc2ccnc3[nH]cc(Cl)c23)c(F)c1.
What is the InChIKey of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2R)-2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea?
The InChIKey is BLWAKVIQHJXPFL-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H25ClF2N4O3S/c1-12(2)31-11-22(3,10-30)9-28-21(33)29-13-6-15(24)19(16(25)7-13)32-17-4-5-26-20-18(17)14(23)8-27-20/h4-8,12,30H,9-11H2,1-3H3,(H,26,27)(H2,28,29,33)/t22-/m1/s1.
What are the key properties of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2R)-2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea?
1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2R)-2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea has a molecular weight of 498.98 g/mol, XLogP of 5.00, 9 rotatable bonds, 4 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-[(2R)-2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea is sourced from PubChem (CID 137424333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).