5-[amino(difluoro)methyl]-3-chloro-7-[3-(hydroxymethyl)azetidin-1-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile

C14H14ClF2N5O — CID 166075649

IUPAC5-[amino(difluoro)methyl]-3-chloro-7-[3-(hydroxymethyl)azetidin-1-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
SMILESCc1[nH]c2c(N3CC(CO)C3)c(C#N)c(C(N)(F)F)nc2c1Cl
InChIInChI=1S/C14H14ClF2N5O/c1-6-9(15)10-11(20-6)12(22-3-7(4-22)5-23)8(2-18)13(21-10)14(16,17)19/h7,20,23H,3-5,19H2,1H3
InChIKeyRRFMTRIBZZIMKM-UHFFFAOYSA-N
MW341.75 g/mol
LogP1.83
Rot. Bonds3

About 5-[amino(difluoro)methyl]-3-chloro-7-[3-(hydroxymethyl)azetidin-1-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile

5-[amino(difluoro)methyl]-3-chloro-7-[3-(hydroxymethyl)azetidin-1-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile (PubChem CID 166075649) has the molecular formula C14H14ClF2N5O and a molecular weight of 341.75 g/mol. Its IUPAC name is 5-[amino(difluoro)methyl]-3-chloro-7-[3-(hydroxymethyl)azetidin-1-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name5-[amino(difluoro)methyl]-3-chloro-7-[3-(hydroxymethyl)azetidin-1-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
PubChem CID166075649
Molecular FormulaC14H14ClF2N5O
Molecular Weight341.75 g/mol
Exact Mass341.09
IUPAC Name5-[amino(difluoro)methyl]-3-chloro-7-[3-(hydroxymethyl)azetidin-1-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
SMILESCc1[nH]c2c(N3CC(CO)C3)c(C#N)c(C(N)(F)F)nc2c1Cl
InChIInChI=1S/C14H14ClF2N5O/c1-6-9(15)10-11(20-6)12(22-3-7(4-22)5-23)8(2-18)13(21-10)14(16,17)19/h7,20,23H,3-5,19H2,1H3
InChIKeyRRFMTRIBZZIMKM-UHFFFAOYSA-N
XLogP1.83
TPSA101.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-methyl-7-morpholin-4-yl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
CID 166075543
3-chloro-2-methyl-7-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
CID 166075537
N-[1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]piperidin-4-yl]-N-methylacetamide
CID 166075763
7-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-3-chloro-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
CID 166075612
3-chloro-2-methyl-7-(1-methyl-1,9-diazaspiro[4.5]decan-9-yl)-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
CID 166075680
1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]-N-(2-methoxyethyl)-4-methylpiperidine-4-carboxamide
CID 166075670
3-chloro-5-(1,1-difluoroethyl)-2,6-dimethyl-7-[(3R)-3-methylpiperidin-1-yl]-1H-pyrrolo[3,2-b]pyridine
CID 166075582
3-chloro-5-(1,1-difluoroethyl)-6-ethynyl-2,7-dimethyl-1H-pyrrolo[3,2-b]pyridine
CID 166075690
3,5-difluoro-4-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile
CID 81294710
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78998870
2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile
CID 168662736
[1-(4-chloro-5-methylpyrimidin-2-yl)azetidin-3-yl]methanol
CID 71634704

Frequently Asked Questions

What is the IUPAC name of 5-[amino(difluoro)methyl]-3-chloro-7-[3-(hydroxymethyl)azetidin-1-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile?
The IUPAC name of 5-[amino(difluoro)methyl]-3-chloro-7-[3-(hydroxymethyl)azetidin-1-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile (CID 166075649) is 5-[amino(difluoro)methyl]-3-chloro-7-[3-(hydroxymethyl)azetidin-1-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile.
What is the SMILES notation for 5-[amino(difluoro)methyl]-3-chloro-7-[3-(hydroxymethyl)azetidin-1-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile?
The canonical SMILES for 5-[amino(difluoro)methyl]-3-chloro-7-[3-(hydroxymethyl)azetidin-1-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile is Cc1[nH]c2c(N3CC(CO)C3)c(C#N)c(C(N)(F)F)nc2c1Cl.
What is the InChIKey of 5-[amino(difluoro)methyl]-3-chloro-7-[3-(hydroxymethyl)azetidin-1-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile?
The InChIKey is RRFMTRIBZZIMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2N5O/c1-6-9(15)10-11(20-6)12(22-3-7(4-22)5-23)8(2-18)13(21-10)14(16,17)19/h7,20,23H,3-5,19H2,1H3.
What are the key properties of 5-[amino(difluoro)methyl]-3-chloro-7-[3-(hydroxymethyl)azetidin-1-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile?
5-[amino(difluoro)methyl]-3-chloro-7-[3-(hydroxymethyl)azetidin-1-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile has a molecular weight of 341.75 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino(difluoro)methyl]-3-chloro-7-[3-(hydroxymethyl)azetidin-1-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 166075649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).