2-[2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide

C27H24F3N3O3 — CID 123331097

IUPAC2-[2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)C1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCC(F)(F)C4)c(F)c3)ccc21
InChIInChI=1S/C27H24F3N3O3/c1-26(2,25(31)35)22-17-5-3-4-6-21(17)36-23-18(22)9-10-20(32-23)15-7-8-16(19(28)13-15)24(34)33-12-11-27(29,30)14-33/h3-10,13,22H,11-12,14H2,1-2H3,(H2,31,35)
InChIKeyKKKAOOYCZNZBFV-UHFFFAOYSA-N
MW495.50 g/mol
LogP5.12
Rot. Bonds4

About 2-[2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide

2-[2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide (PubChem CID 123331097) has the molecular formula C27H24F3N3O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is 2-[2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide
PubChem CID123331097
Molecular FormulaC27H24F3N3O3
Molecular Weight495.50 g/mol
Exact Mass495.18
IUPAC Name2-[2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)C1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCC(F)(F)C4)c(F)c3)ccc21
InChIInChI=1S/C27H24F3N3O3/c1-26(2,25(31)35)22-17-5-3-4-6-21(17)36-23-18(22)9-10-20(32-23)15-7-8-16(19(28)13-15)24(34)33-12-11-27(29,30)14-33/h3-10,13,22H,11-12,14H2,1-2H3,(H2,31,35)
InChIKeyKKKAOOYCZNZBFV-UHFFFAOYSA-N
XLogP5.12
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide?
The IUPAC name of 2-[2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide (CID 123331097) is 2-[2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide?
The canonical SMILES for 2-[2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide is CC(C)(C(N)=O)C1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCC(F)(F)C4)c(F)c3)ccc21.
What is the InChIKey of 2-[2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide?
The InChIKey is KKKAOOYCZNZBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O3/c1-26(2,25(31)35)22-17-5-3-4-6-21(17)36-23-18(22)9-10-20(32-23)15-7-8-16(19(28)13-15)24(34)33-12-11-27(29,30)14-33/h3-10,13,22H,11-12,14H2,1-2H3,(H2,31,35).
What are the key properties of 2-[2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide?
2-[2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide has a molecular weight of 495.50 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide is sourced from PubChem (CID 123331097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).