1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2Z)-2-hydroxyimino-3-iminobutyl]urea

C18H15ClF2N6O3 — CID 142494809

IUPAC1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2Z)-2-hydroxyimino-3-iminobutyl]urea
SMILES[H]/N=C(C)/C(CNC(=O)Nc1cc(F)c(Oc2ccnc3[nH]cc(Cl)c23)c(F)c1)=N\O
InChIInChI=1S/C18H15ClF2N6O3/c1-8(22)13(27-29)7-25-18(28)26-9-4-11(20)16(12(21)5-9)30-14-2-3-23-17-15(14)10(19)6-24-17/h2-6,22,29H,7H2,1H3,(H,23,24)(H2,25,26,28)/b22-8+,27-13-
InChIKeyWPXOMQXOVQEEHQ-CKTPMIBCSA-N
MW436.81 g/mol
LogP4.28
Rot. Bonds6

About 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2Z)-2-hydroxyimino-3-iminobutyl]urea

1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2Z)-2-hydroxyimino-3-iminobutyl]urea (PubChem CID 142494809) has the molecular formula C18H15ClF2N6O3 and a molecular weight of 436.81 g/mol. Its IUPAC name is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2Z)-2-hydroxyimino-3-iminobutyl]urea.

Molecular Properties

Compound Name1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2Z)-2-hydroxyimino-3-iminobutyl]urea
PubChem CID142494809
Molecular FormulaC18H15ClF2N6O3
Molecular Weight436.81 g/mol
Exact Mass436.09
IUPAC Name1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2Z)-2-hydroxyimino-3-iminobutyl]urea
SMILES[H]/N=C(C)/C(CNC(=O)Nc1cc(F)c(Oc2ccnc3[nH]cc(Cl)c23)c(F)c1)=N\O
InChIInChI=1S/C18H15ClF2N6O3/c1-8(22)13(27-29)7-25-18(28)26-9-4-11(20)16(12(21)5-9)30-14-2-3-23-17-15(14)10(19)6-24-17/h2-6,22,29H,7H2,1H3,(H,23,24)(H2,25,26,28)/b22-8+,27-13-
InChIKeyWPXOMQXOVQEEHQ-CKTPMIBCSA-N
XLogP4.28
TPSA135.48 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.81
LogP ≤ 54.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(6-methylsulfonylpyridazin-3-yl)urea
CID 137362154
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
1-[3,5-difluoro-4-[(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea
CID 137362340
1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[3-(dimethylamino)propyl]urea
CID 137362562
1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(pyridin-2-ylmethyl)urea
CID 137362883
1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(1,3-oxazol-2-ylmethyl)urea
CID 137362570
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
1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]urea
CID 137362503
1-[3,5-difluoro-4-[[3-(2-methyloxan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea
CID 137424215
1-[4-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea
CID 137362281
1-[3,5-difluoro-4-[[3-(3,3,3-trifluoropropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea
CID 137362336
1-[3,5-difluoro-4-[[3-[(3R)-oxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea
CID 175773002

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-[(2Z)-2-hydroxyimino-3-iminobutyl]urea?
The IUPAC name of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2Z)-2-hydroxyimino-3-iminobutyl]urea (CID 142494809) is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2Z)-2-hydroxyimino-3-iminobutyl]urea.
What is the SMILES notation for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2Z)-2-hydroxyimino-3-iminobutyl]urea?
The canonical SMILES for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2Z)-2-hydroxyimino-3-iminobutyl]urea is [H]/N=C(C)/C(CNC(=O)Nc1cc(F)c(Oc2ccnc3[nH]cc(Cl)c23)c(F)c1)=N\O.
What is the InChIKey of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2Z)-2-hydroxyimino-3-iminobutyl]urea?
The InChIKey is WPXOMQXOVQEEHQ-CKTPMIBCSA-N. The full InChI is InChI=1S/C18H15ClF2N6O3/c1-8(22)13(27-29)7-25-18(28)26-9-4-11(20)16(12(21)5-9)30-14-2-3-23-17-15(14)10(19)6-24-17/h2-6,22,29H,7H2,1H3,(H,23,24)(H2,25,26,28)/b22-8+,27-13-.
What are the key properties of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2Z)-2-hydroxyimino-3-iminobutyl]urea?
1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2Z)-2-hydroxyimino-3-iminobutyl]urea has a molecular weight of 436.81 g/mol, XLogP of 4.28, 6 rotatable bonds, 5 hydrogen bond donors, and 6 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-[(2Z)-2-hydroxyimino-3-iminobutyl]urea is sourced from PubChem (CID 142494809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).