(1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-pyridin-2-yloxycyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate

C21H23F2N5O3 — CID 137472389

IUPAC(1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-pyridin-2-yloxycyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate
SMILES[H]/N=C(/OC(N)C(F)F)c1cnc2c(c1)C(=O)N(C1CCCC[C@H]1Oc1ccccn1)C2
InChIInChI=1S/C21H23F2N5O3/c22-18(23)20(25)31-19(24)12-9-13-14(27-10-12)11-28(21(13)29)15-5-1-2-6-16(15)30-17-7-3-4-8-26-17/h3-4,7-10,15-16,18,20,24H,1-2,5-6,11,25H2/b24-19+/t15?,16-,20?/m1/s1
InChIKeyUBGSTYGFUAERAD-VKESELLBSA-N
MW431.44 g/mol
LogP2.71
Rot. Bonds6

About (1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-pyridin-2-yloxycyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate

(1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-pyridin-2-yloxycyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate (PubChem CID 137472389) has the molecular formula C21H23F2N5O3 and a molecular weight of 431.44 g/mol. Its IUPAC name is (1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-pyridin-2-yloxycyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate.

Molecular Properties

Compound Name(1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-pyridin-2-yloxycyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate
PubChem CID137472389
Molecular FormulaC21H23F2N5O3
Molecular Weight431.44 g/mol
Exact Mass431.18
IUPAC Name(1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-pyridin-2-yloxycyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate
SMILES[H]/N=C(/OC(N)C(F)F)c1cnc2c(c1)C(=O)N(C1CCCC[C@H]1Oc1ccccn1)C2
InChIInChI=1S/C21H23F2N5O3/c22-18(23)20(25)31-19(24)12-9-13-14(27-10-12)11-28(21(13)29)15-5-1-2-6-16(15)30-17-7-3-4-8-26-17/h3-4,7-10,15-16,18,20,24H,1-2,5-6,11,25H2/b24-19+/t15?,16-,20?/m1/s1
InChIKeyUBGSTYGFUAERAD-VKESELLBSA-N
XLogP2.71
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)-6H-pyrrolo[3,4-b]pyridine-5,7-dione
CID 44431192
2-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)-2H-pyrrolo[3,4-c]pyridine-1,3-dione
CID 44431194
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone
CID 77107393
2-{2-[(3,4-Difluorophenoxy)methyl]-5-Methoxypyridin-4-Yl}-1,5,6,7-Tetrahydro-4h-Pyrrolo[3,2-C]pyridin-4-One
CID 66575095
3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(3,3,3-trifluoropropoxy)pyridin-3-yl]methyl]-1H-isoindole-1-carboxamide
CID 44552634
3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl]-1H-isoindole-1-carboxamide
CID 44555196
N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(difluoromethyl)pyridine-3-carboxamide
CID 155347429
N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylpyridine-3-carboxamide
CID 155791952
WO2022101184, Example 14
CID 163298577
N,N,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 10839699
N1-(2-(4-(4-fluorophenyl)piperazin-1-yl)-2-(furan-2-yl)ethyl)-N2-(pyridin-4-ylmethyl)oxalamide
CID 12005934
N1-(2-(4-(4-fluorophenyl)piperazin-1-yl)-2-(furan-2-yl)ethyl)-N2-(pyridin-3-ylmethyl)oxalamide
CID 12005938

Frequently Asked Questions

What is the IUPAC name of (1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-pyridin-2-yloxycyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate?
The IUPAC name of (1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-pyridin-2-yloxycyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate (CID 137472389) is (1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-pyridin-2-yloxycyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate.
What is the SMILES notation for (1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-pyridin-2-yloxycyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate?
The canonical SMILES for (1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-pyridin-2-yloxycyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate is [H]/N=C(/OC(N)C(F)F)c1cnc2c(c1)C(=O)N(C1CCCC[C@H]1Oc1ccccn1)C2.
What is the InChIKey of (1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-pyridin-2-yloxycyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate?
The InChIKey is UBGSTYGFUAERAD-VKESELLBSA-N. The full InChI is InChI=1S/C21H23F2N5O3/c22-18(23)20(25)31-19(24)12-9-13-14(27-10-12)11-28(21(13)29)15-5-1-2-6-16(15)30-17-7-3-4-8-26-17/h3-4,7-10,15-16,18,20,24H,1-2,5-6,11,25H2/b24-19+/t15?,16-,20?/m1/s1.
What are the key properties of (1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-pyridin-2-yloxycyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate?
(1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-pyridin-2-yloxycyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate has a molecular weight of 431.44 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-pyridin-2-yloxycyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate is sourced from PubChem (CID 137472389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).