ethane;ethyl 3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate

C18H26ClF2N5O — CID 171107066

IUPACethane;ethyl 3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate
SMILESCC.[H]/N=C(\OCC)C1CCC(n2cnc3c(NCC(F)F)cc(Cl)nc32)C1
InChIInChI=1S/C16H20ClF2N5O.C2H6/c1-2-25-15(20)9-3-4-10(5-9)24-8-22-14-11(21-7-13(18)19)6-12(17)23-16(14)24;1-2/h6,8-10,13,20H,2-5,7H2,1H3,(H,21,23);1-2H3/b20-15-;
InChIKeyNNVDCRIIUPDQGR-CRDKNBMZSA-N
MW401.89 g/mol
LogP5.14
Rot. Bonds6

About ethane;ethyl 3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate

ethane;ethyl 3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate (PubChem CID 171107066) has the molecular formula C18H26ClF2N5O and a molecular weight of 401.89 g/mol. Its IUPAC name is ethane;ethyl 3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate.

Molecular Properties

Compound Nameethane;ethyl 3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate
PubChem CID171107066
Molecular FormulaC18H26ClF2N5O
Molecular Weight401.89 g/mol
Exact Mass401.18
IUPAC Nameethane;ethyl 3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate
SMILESCC.[H]/N=C(\OCC)C1CCC(n2cnc3c(NCC(F)F)cc(Cl)nc32)C1
InChIInChI=1S/C16H20ClF2N5O.C2H6/c1-2-25-15(20)9-3-4-10(5-9)24-8-22-14-11(21-7-13(18)19)6-12(17)23-16(14)24;1-2/h6,8-10,13,20H,2-5,7H2,1H3,(H,21,23);1-2H3/b20-15-;
InChIKeyNNVDCRIIUPDQGR-CRDKNBMZSA-N
XLogP5.14
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.89
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate?
The IUPAC name of ethane;ethyl 3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate (CID 171107066) is ethane;ethyl 3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate.
What is the SMILES notation for ethane;ethyl 3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate?
The canonical SMILES for ethane;ethyl 3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate is CC.[H]/N=C(\OCC)C1CCC(n2cnc3c(NCC(F)F)cc(Cl)nc32)C1.
What is the InChIKey of ethane;ethyl 3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate?
The InChIKey is NNVDCRIIUPDQGR-CRDKNBMZSA-N. The full InChI is InChI=1S/C16H20ClF2N5O.C2H6/c1-2-25-15(20)9-3-4-10(5-9)24-8-22-14-11(21-7-13(18)19)6-12(17)23-16(14)24;1-2/h6,8-10,13,20H,2-5,7H2,1H3,(H,21,23);1-2H3/b20-15-;.
What are the key properties of ethane;ethyl 3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate?
ethane;ethyl 3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate has a molecular weight of 401.89 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate is sourced from PubChem (CID 171107066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).