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

C16H20ClF2N5O — CID 171107322

IUPACcis-ethyl (1R,3S)-3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate
SMILES[H]/N=C(\OCC)[C@@H]1CC[C@H](n2cnc3c(NCC(F)F)cc(Cl)nc32)C1
InChIInChI=1S/C16H20ClF2N5O/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/h6,8-10,13,20H,2-5,7H2,1H3,(H,21,23)/b20-15-/t9-,10+/m1/s1
InChIKeyJQNXHYFYTGLWDM-UEGDTFLRSA-N
MW371.82 g/mol
LogP4.12
Rot. Bonds6

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

cis-ethyl (1R,3S)-3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate (PubChem CID 171107322) has the molecular formula C16H20ClF2N5O and a molecular weight of 371.82 g/mol. Its IUPAC name is cis-ethyl (1R,3S)-3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate.

Molecular Properties

Compound Namecis-ethyl (1R,3S)-3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate
PubChem CID171107322
Molecular FormulaC16H20ClF2N5O
Molecular Weight371.82 g/mol
Exact Mass371.13
IUPAC Namecis-ethyl (1R,3S)-3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate
SMILES[H]/N=C(\OCC)[C@@H]1CC[C@H](n2cnc3c(NCC(F)F)cc(Cl)nc32)C1
InChIInChI=1S/C16H20ClF2N5O/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/h6,8-10,13,20H,2-5,7H2,1H3,(H,21,23)/b20-15-/t9-,10+/m1/s1
InChIKeyJQNXHYFYTGLWDM-UEGDTFLRSA-N
XLogP4.12
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.12
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 cis-ethyl (1R,3S)-3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate?
The IUPAC name of cis-ethyl (1R,3S)-3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate (CID 171107322) is cis-ethyl (1R,3S)-3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate.
What is the SMILES notation for cis-ethyl (1R,3S)-3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate?
The canonical SMILES for cis-ethyl (1R,3S)-3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate is [H]/N=C(\OCC)[C@@H]1CC[C@H](n2cnc3c(NCC(F)F)cc(Cl)nc32)C1.
What is the InChIKey of cis-ethyl (1R,3S)-3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate?
The InChIKey is JQNXHYFYTGLWDM-UEGDTFLRSA-N. The full InChI is InChI=1S/C16H20ClF2N5O/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/h6,8-10,13,20H,2-5,7H2,1H3,(H,21,23)/b20-15-/t9-,10+/m1/s1.
What are the key properties of cis-ethyl (1R,3S)-3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate?
cis-ethyl (1R,3S)-3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate has a molecular weight of 371.82 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,3S)-3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate is sourced from PubChem (CID 171107322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).