N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-hydroxy-2-(1H-pyrrolo[3,2-c]pyridin-3-ylamino)acetamide

C17H14F2N4O4 — CID 167293121

IUPACN-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-hydroxy-2-(1H-pyrrolo[3,2-c]pyridin-3-ylamino)acetamide
SMILESO=C(NCc1cccc2c1OC(F)(F)O2)C(O)Nc1c[nH]c2ccncc12
InChIInChI=1S/C17H14F2N4O4/c18-17(19)26-13-3-1-2-9(14(13)27-17)6-22-15(24)16(25)23-12-8-21-11-4-5-20-7-10(11)12/h1-5,7-8,16,21,23,25H,6H2,(H,22,24)
InChIKeyUPATWZCOLAANFH-UHFFFAOYSA-N
MW376.32 g/mol
LogP1.93
Rot. Bonds5

About N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-hydroxy-2-(1H-pyrrolo[3,2-c]pyridin-3-ylamino)acetamide

N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-hydroxy-2-(1H-pyrrolo[3,2-c]pyridin-3-ylamino)acetamide (PubChem CID 167293121) has the molecular formula C17H14F2N4O4 and a molecular weight of 376.32 g/mol. Its IUPAC name is N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-hydroxy-2-(1H-pyrrolo[3,2-c]pyridin-3-ylamino)acetamide.

Molecular Properties

Compound NameN-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-hydroxy-2-(1H-pyrrolo[3,2-c]pyridin-3-ylamino)acetamide
PubChem CID167293121
Molecular FormulaC17H14F2N4O4
Molecular Weight376.32 g/mol
Exact Mass376.10
IUPAC NameN-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-hydroxy-2-(1H-pyrrolo[3,2-c]pyridin-3-ylamino)acetamide
SMILESO=C(NCc1cccc2c1OC(F)(F)O2)C(O)Nc1c[nH]c2ccncc12
InChIInChI=1S/C17H14F2N4O4/c18-17(19)26-13-3-1-2-9(14(13)27-17)6-22-15(24)16(25)23-12-8-21-11-4-5-20-7-10(11)12/h1-5,7-8,16,21,23,25H,6H2,(H,22,24)
InChIKeyUPATWZCOLAANFH-UHFFFAOYSA-N
XLogP1.93
TPSA108.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid
CID 174208615
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-spiro[3.3]heptan-2-ylurea
CID 166520386
(2,2-difluoro-1,3-benzodioxol-4-yl)methanol
CID 11074155
N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-oxo-1H-pyrazine-3-carboxamide
CID 166386048
1-(1H-indol-3-yl)-3-(pyridin-3-ylmethyl)urea
CID 18582261
3-(2,2-difluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 10867678
N-(pyridin-3-ylmethyl)-1H-pyrrolo[3,2-c]pyridine-3-carboxamide
CID 123424448
N-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide
CID 155438968
1-(3-bicyclo[3.2.1]octanyl)-3-(1H-pyrrolo[3,2-c]pyridin-3-yl)urea
CID 146642120
(4S)-4-(methylamino)-5-(1H-pyrrolo[3,2-c]pyridin-3-yl)pent-1-en-3-one
CID 178131520
N-[(3-fluoro-4-pyridinyl)methyl]-2-methylpropanamide
CID 171523645
N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2,2-trifluoroacetamide
CID 121234944

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-hydroxy-2-(1H-pyrrolo[3,2-c]pyridin-3-ylamino)acetamide?
The IUPAC name of N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-hydroxy-2-(1H-pyrrolo[3,2-c]pyridin-3-ylamino)acetamide (CID 167293121) is N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-hydroxy-2-(1H-pyrrolo[3,2-c]pyridin-3-ylamino)acetamide.
What is the SMILES notation for N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-hydroxy-2-(1H-pyrrolo[3,2-c]pyridin-3-ylamino)acetamide?
The canonical SMILES for N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-hydroxy-2-(1H-pyrrolo[3,2-c]pyridin-3-ylamino)acetamide is O=C(NCc1cccc2c1OC(F)(F)O2)C(O)Nc1c[nH]c2ccncc12.
What is the InChIKey of N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-hydroxy-2-(1H-pyrrolo[3,2-c]pyridin-3-ylamino)acetamide?
The InChIKey is UPATWZCOLAANFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O4/c18-17(19)26-13-3-1-2-9(14(13)27-17)6-22-15(24)16(25)23-12-8-21-11-4-5-20-7-10(11)12/h1-5,7-8,16,21,23,25H,6H2,(H,22,24).
What are the key properties of N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-hydroxy-2-(1H-pyrrolo[3,2-c]pyridin-3-ylamino)acetamide?
N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-hydroxy-2-(1H-pyrrolo[3,2-c]pyridin-3-ylamino)acetamide has a molecular weight of 376.32 g/mol, XLogP of 1.93, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-hydroxy-2-(1H-pyrrolo[3,2-c]pyridin-3-ylamino)acetamide is sourced from PubChem (CID 167293121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).