N'-[1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5H-chromeno[2,3-c]pyridin-5-yl]pyridine-2-carboximidamide

C28H17F3N6O — CID 123148935

IUPACN'-[1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5H-chromeno[2,3-c]pyridin-5-yl]pyridine-2-carboximidamide
SMILESN/C(=N\C1c2cc(-c3cccnc3F)ccc2Oc2c1cc(-c1ccnc(F)c1)nc2F)c1ccccn1
InChIInChI=1S/C28H17F3N6O/c29-23-13-16(8-11-34-23)21-14-19-24(37-28(32)20-5-1-2-9-33-20)18-12-15(17-4-3-10-35-26(17)30)6-7-22(18)38-25(19)27(31)36-21/h1-14,24H,(H2,32,37)
InChIKeyRLPHOQPGAJMDTG-UHFFFAOYSA-N
MW510.48 g/mol
LogP5.62
Rot. Bonds4

About N'-[1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5H-chromeno[2,3-c]pyridin-5-yl]pyridine-2-carboximidamide

N'-[1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5H-chromeno[2,3-c]pyridin-5-yl]pyridine-2-carboximidamide (PubChem CID 123148935) has the molecular formula C28H17F3N6O and a molecular weight of 510.48 g/mol. Its IUPAC name is N'-[1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5H-chromeno[2,3-c]pyridin-5-yl]pyridine-2-carboximidamide.

Molecular Properties

Compound NameN'-[1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5H-chromeno[2,3-c]pyridin-5-yl]pyridine-2-carboximidamide
PubChem CID123148935
Molecular FormulaC28H17F3N6O
Molecular Weight510.48 g/mol
Exact Mass510.14
IUPAC NameN'-[1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5H-chromeno[2,3-c]pyridin-5-yl]pyridine-2-carboximidamide
SMILESN/C(=N\C1c2cc(-c3cccnc3F)ccc2Oc2c1cc(-c1ccnc(F)c1)nc2F)c1ccccn1
InChIInChI=1S/C28H17F3N6O/c29-23-13-16(8-11-34-23)21-14-19-24(37-28(32)20-5-1-2-9-33-20)18-12-15(17-4-3-10-35-26(17)30)6-7-22(18)38-25(19)27(31)36-21/h1-14,24H,(H2,32,37)
InChIKeyRLPHOQPGAJMDTG-UHFFFAOYSA-N
XLogP5.62
TPSA99.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.48
LogP ≤ 55.62
H-Bond Donors ≤ 51
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 N'-[1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5H-chromeno[2,3-c]pyridin-5-yl]pyridine-2-carboximidamide?
The IUPAC name of N'-[1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5H-chromeno[2,3-c]pyridin-5-yl]pyridine-2-carboximidamide (CID 123148935) is N'-[1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5H-chromeno[2,3-c]pyridin-5-yl]pyridine-2-carboximidamide.
What is the SMILES notation for N'-[1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5H-chromeno[2,3-c]pyridin-5-yl]pyridine-2-carboximidamide?
The canonical SMILES for N'-[1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5H-chromeno[2,3-c]pyridin-5-yl]pyridine-2-carboximidamide is N/C(=N\C1c2cc(-c3cccnc3F)ccc2Oc2c1cc(-c1ccnc(F)c1)nc2F)c1ccccn1.
What is the InChIKey of N'-[1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5H-chromeno[2,3-c]pyridin-5-yl]pyridine-2-carboximidamide?
The InChIKey is RLPHOQPGAJMDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F3N6O/c29-23-13-16(8-11-34-23)21-14-19-24(37-28(32)20-5-1-2-9-33-20)18-12-15(17-4-3-10-35-26(17)30)6-7-22(18)38-25(19)27(31)36-21/h1-14,24H,(H2,32,37).
What are the key properties of N'-[1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5H-chromeno[2,3-c]pyridin-5-yl]pyridine-2-carboximidamide?
N'-[1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5H-chromeno[2,3-c]pyridin-5-yl]pyridine-2-carboximidamide has a molecular weight of 510.48 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-fluoro-7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5H-chromeno[2,3-c]pyridin-5-yl]pyridine-2-carboximidamide is sourced from PubChem (CID 123148935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).