4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine

C18H20F2N4O — CID 118059550

IUPAC4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine
SMILESCc1noc(N)c1-c1cnc2ccn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C18H20F2N4O/c1-11-16(17(21)25-23-11)13-8-15-14(22-9-13)4-7-24(15)10-12-2-5-18(19,20)6-3-12/h4,7-9,12H,2-3,5-6,10,21H2,1H3
InChIKeyNVGJZGVHIWCKLC-UHFFFAOYSA-N
MW346.38 g/mol
LogP4.41
Rot. Bonds3

About 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine

4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine (PubChem CID 118059550) has the molecular formula C18H20F2N4O and a molecular weight of 346.38 g/mol. Its IUPAC name is 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine.

Molecular Properties

Compound Name4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine
PubChem CID118059550
Molecular FormulaC18H20F2N4O
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine
SMILESCc1noc(N)c1-c1cnc2ccn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C18H20F2N4O/c1-11-16(17(21)25-23-11)13-8-15-14(22-9-13)4-7-24(15)10-12-2-5-18(19,20)6-3-12/h4,7-9,12H,2-3,5-6,10,21H2,1H3
InChIKeyNVGJZGVHIWCKLC-UHFFFAOYSA-N
XLogP4.41
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine?
The IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine (CID 118059550) is 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine.
What is the SMILES notation for 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine?
The canonical SMILES for 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine is Cc1noc(N)c1-c1cnc2ccn(CC3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine?
The InChIKey is NVGJZGVHIWCKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O/c1-11-16(17(21)25-23-11)13-8-15-14(22-9-13)4-7-24(15)10-12-2-5-18(19,20)6-3-12/h4,7-9,12H,2-3,5-6,10,21H2,1H3.
What are the key properties of 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine?
4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine has a molecular weight of 346.38 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine is sourced from PubChem (CID 118059550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).