N-[N-[(5S)-3-(2,2-dimethylpropoxy)-7-(2-fluoro-3-pyridinyl)-5-methylchromeno[2,3-c]pyridin-5-yl]-C-(methoxymethyl)carbonimidoyl]formamide

C27H29FN4O4 — CID 88895099

IUPACN-[N-[(5S)-3-(2,2-dimethylpropoxy)-7-(2-fluoro-3-pyridinyl)-5-methylchromeno[2,3-c]pyridin-5-yl]-C-(methoxymethyl)carbonimidoyl]formamide
SMILESCOC/C(=N\[C@@]1(C)c2cc(-c3cccnc3F)ccc2Oc2cnc(OCC(C)(C)C)cc21)NC=O
InChIInChI=1S/C27H29FN4O4/c1-26(2,3)15-35-24-12-20-22(13-30-24)36-21-9-8-17(18-7-6-10-29-25(18)28)11-19(21)27(20,4)32-23(14-34-5)31-16-33/h6-13,16H,14-15H2,1-5H3,(H,31,32,33)/t27-/m0/s1
InChIKeyKMVNKTNJYLVJJZ-MHZLTWQESA-N
MW492.55 g/mol
LogP4.87
Rot. Bonds7

About N-[N-[(5S)-3-(2,2-dimethylpropoxy)-7-(2-fluoro-3-pyridinyl)-5-methylchromeno[2,3-c]pyridin-5-yl]-C-(methoxymethyl)carbonimidoyl]formamide

N-[N-[(5S)-3-(2,2-dimethylpropoxy)-7-(2-fluoro-3-pyridinyl)-5-methylchromeno[2,3-c]pyridin-5-yl]-C-(methoxymethyl)carbonimidoyl]formamide (PubChem CID 88895099) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is N-[N-[(5S)-3-(2,2-dimethylpropoxy)-7-(2-fluoro-3-pyridinyl)-5-methylchromeno[2,3-c]pyridin-5-yl]-C-(methoxymethyl)carbonimidoyl]formamide.

Molecular Properties

Compound NameN-[N-[(5S)-3-(2,2-dimethylpropoxy)-7-(2-fluoro-3-pyridinyl)-5-methylchromeno[2,3-c]pyridin-5-yl]-C-(methoxymethyl)carbonimidoyl]formamide
PubChem CID88895099
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC NameN-[N-[(5S)-3-(2,2-dimethylpropoxy)-7-(2-fluoro-3-pyridinyl)-5-methylchromeno[2,3-c]pyridin-5-yl]-C-(methoxymethyl)carbonimidoyl]formamide
SMILESCOC/C(=N\[C@@]1(C)c2cc(-c3cccnc3F)ccc2Oc2cnc(OCC(C)(C)C)cc21)NC=O
InChIInChI=1S/C27H29FN4O4/c1-26(2,3)15-35-24-12-20-22(13-30-24)36-21-9-8-17(18-7-6-10-29-25(18)28)11-19(21)27(20,4)32-23(14-34-5)31-16-33/h6-13,16H,14-15H2,1-5H3,(H,31,32,33)/t27-/m0/s1
InChIKeyKMVNKTNJYLVJJZ-MHZLTWQESA-N
XLogP4.87
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-[N-[(5S)-3-(2,2-dimethylpropoxy)-7-(2-fluoro-3-pyridinyl)-5-methylchromeno[2,3-c]pyridin-5-yl]-C-(methoxymethyl)carbonimidoyl]formamide?
The IUPAC name of N-[N-[(5S)-3-(2,2-dimethylpropoxy)-7-(2-fluoro-3-pyridinyl)-5-methylchromeno[2,3-c]pyridin-5-yl]-C-(methoxymethyl)carbonimidoyl]formamide (CID 88895099) is N-[N-[(5S)-3-(2,2-dimethylpropoxy)-7-(2-fluoro-3-pyridinyl)-5-methylchromeno[2,3-c]pyridin-5-yl]-C-(methoxymethyl)carbonimidoyl]formamide.
What is the SMILES notation for N-[N-[(5S)-3-(2,2-dimethylpropoxy)-7-(2-fluoro-3-pyridinyl)-5-methylchromeno[2,3-c]pyridin-5-yl]-C-(methoxymethyl)carbonimidoyl]formamide?
The canonical SMILES for N-[N-[(5S)-3-(2,2-dimethylpropoxy)-7-(2-fluoro-3-pyridinyl)-5-methylchromeno[2,3-c]pyridin-5-yl]-C-(methoxymethyl)carbonimidoyl]formamide is COC/C(=N\[C@@]1(C)c2cc(-c3cccnc3F)ccc2Oc2cnc(OCC(C)(C)C)cc21)NC=O.
What is the InChIKey of N-[N-[(5S)-3-(2,2-dimethylpropoxy)-7-(2-fluoro-3-pyridinyl)-5-methylchromeno[2,3-c]pyridin-5-yl]-C-(methoxymethyl)carbonimidoyl]formamide?
The InChIKey is KMVNKTNJYLVJJZ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-26(2,3)15-35-24-12-20-22(13-30-24)36-21-9-8-17(18-7-6-10-29-25(18)28)11-19(21)27(20,4)32-23(14-34-5)31-16-33/h6-13,16H,14-15H2,1-5H3,(H,31,32,33)/t27-/m0/s1.
What are the key properties of N-[N-[(5S)-3-(2,2-dimethylpropoxy)-7-(2-fluoro-3-pyridinyl)-5-methylchromeno[2,3-c]pyridin-5-yl]-C-(methoxymethyl)carbonimidoyl]formamide?
N-[N-[(5S)-3-(2,2-dimethylpropoxy)-7-(2-fluoro-3-pyridinyl)-5-methylchromeno[2,3-c]pyridin-5-yl]-C-(methoxymethyl)carbonimidoyl]formamide has a molecular weight of 492.55 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[(5S)-3-(2,2-dimethylpropoxy)-7-(2-fluoro-3-pyridinyl)-5-methylchromeno[2,3-c]pyridin-5-yl]-C-(methoxymethyl)carbonimidoyl]formamide is sourced from PubChem (CID 88895099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).