N-(2-fluoropropan-2-yl)-2-methyl-6-methylidene-1,5-dihydropyrrolo[2,3-b]pyridin-3-amine

C12H16FN3 — CID 137305119

IUPACN-(2-fluoropropan-2-yl)-2-methyl-6-methylidene-1,5-dihydropyrrolo[2,3-b]pyridin-3-amine
SMILESC=C1CC=c2c(NC(C)(C)F)c(C)[nH]c2=N1
InChIInChI=1S/C12H16FN3/c1-7-5-6-9-10(16-12(3,4)13)8(2)15-11(9)14-7/h6,16H,1,5H2,2-4H3,(H,14,15)
InChIKeyLMECDWWRTZFJRP-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.76
Rot. Bonds2

About N-(2-fluoropropan-2-yl)-2-methyl-6-methylidene-1,5-dihydropyrrolo[2,3-b]pyridin-3-amine

N-(2-fluoropropan-2-yl)-2-methyl-6-methylidene-1,5-dihydropyrrolo[2,3-b]pyridin-3-amine (PubChem CID 137305119) has the molecular formula C12H16FN3 and a molecular weight of 221.28 g/mol. Its IUPAC name is N-(2-fluoropropan-2-yl)-2-methyl-6-methylidene-1,5-dihydropyrrolo[2,3-b]pyridin-3-amine.

Molecular Properties

Compound NameN-(2-fluoropropan-2-yl)-2-methyl-6-methylidene-1,5-dihydropyrrolo[2,3-b]pyridin-3-amine
PubChem CID137305119
Molecular FormulaC12H16FN3
Molecular Weight221.28 g/mol
Exact Mass221.13
IUPAC NameN-(2-fluoropropan-2-yl)-2-methyl-6-methylidene-1,5-dihydropyrrolo[2,3-b]pyridin-3-amine
SMILESC=C1CC=c2c(NC(C)(C)F)c(C)[nH]c2=N1
InChIInChI=1S/C12H16FN3/c1-7-5-6-9-10(16-12(3,4)13)8(2)15-11(9)14-7/h6,16H,1,5H2,2-4H3,(H,14,15)
InChIKeyLMECDWWRTZFJRP-UHFFFAOYSA-N
XLogP1.76
TPSA40.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoropropan-2-yl)-2-methyl-6-methylidene-1,5-dihydropyrrolo[2,3-b]pyridin-3-amine?
The IUPAC name of N-(2-fluoropropan-2-yl)-2-methyl-6-methylidene-1,5-dihydropyrrolo[2,3-b]pyridin-3-amine (CID 137305119) is N-(2-fluoropropan-2-yl)-2-methyl-6-methylidene-1,5-dihydropyrrolo[2,3-b]pyridin-3-amine.
What is the SMILES notation for N-(2-fluoropropan-2-yl)-2-methyl-6-methylidene-1,5-dihydropyrrolo[2,3-b]pyridin-3-amine?
The canonical SMILES for N-(2-fluoropropan-2-yl)-2-methyl-6-methylidene-1,5-dihydropyrrolo[2,3-b]pyridin-3-amine is C=C1CC=c2c(NC(C)(C)F)c(C)[nH]c2=N1.
What is the InChIKey of N-(2-fluoropropan-2-yl)-2-methyl-6-methylidene-1,5-dihydropyrrolo[2,3-b]pyridin-3-amine?
The InChIKey is LMECDWWRTZFJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3/c1-7-5-6-9-10(16-12(3,4)13)8(2)15-11(9)14-7/h6,16H,1,5H2,2-4H3,(H,14,15).
What are the key properties of N-(2-fluoropropan-2-yl)-2-methyl-6-methylidene-1,5-dihydropyrrolo[2,3-b]pyridin-3-amine?
N-(2-fluoropropan-2-yl)-2-methyl-6-methylidene-1,5-dihydropyrrolo[2,3-b]pyridin-3-amine has a molecular weight of 221.28 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoropropan-2-yl)-2-methyl-6-methylidene-1,5-dihydropyrrolo[2,3-b]pyridin-3-amine is sourced from PubChem (CID 137305119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).