N-[(3R)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl]acetamide

C18H13F5N4O3 — CID 176748824

IUPACN-[(3R)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl]acetamide
SMILESO=C(CN1Cc2c(ccnc2C(F)(F)F)NC1=O)N[C@H]1COc2cc(F)cc(F)c21
InChIInChI=1S/C18H13F5N4O3/c19-8-3-10(20)15-12(7-30-13(15)4-8)25-14(28)6-27-5-9-11(26-17(27)29)1-2-24-16(9)18(21,22)23/h1-4,12H,5-7H2,(H,25,28)(H,26,29)/t12-/m0/s1
InChIKeyNKBTWQWONNFBMW-LBPRGKRZSA-N
MW428.32 g/mol
LogP2.98
Rot. Bonds3

About N-[(3R)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl]acetamide

N-[(3R)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl]acetamide (PubChem CID 176748824) has the molecular formula C18H13F5N4O3 and a molecular weight of 428.32 g/mol. Its IUPAC name is N-[(3R)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl]acetamide
PubChem CID176748824
Molecular FormulaC18H13F5N4O3
Molecular Weight428.32 g/mol
Exact Mass428.09
IUPAC NameN-[(3R)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl]acetamide
SMILESO=C(CN1Cc2c(ccnc2C(F)(F)F)NC1=O)N[C@H]1COc2cc(F)cc(F)c21
InChIInChI=1S/C18H13F5N4O3/c19-8-3-10(20)15-12(7-30-13(15)4-8)25-14(28)6-27-5-9-11(26-17(27)29)1-2-24-16(9)18(21,22)23/h1-4,12H,5-7H2,(H,25,28)(H,26,29)/t12-/m0/s1
InChIKeyNKBTWQWONNFBMW-LBPRGKRZSA-N
XLogP2.98
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl]acetamide (CID 176748824) is N-[(3R)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl]acetamide is O=C(CN1Cc2c(ccnc2C(F)(F)F)NC1=O)N[C@H]1COc2cc(F)cc(F)c21.
What is the InChIKey of N-[(3R)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is NKBTWQWONNFBMW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H13F5N4O3/c19-8-3-10(20)15-12(7-30-13(15)4-8)25-14(28)6-27-5-9-11(26-17(27)29)1-2-24-16(9)18(21,22)23/h1-4,12H,5-7H2,(H,25,28)(H,26,29)/t12-/m0/s1.
What are the key properties of N-[(3R)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl]acetamide?
N-[(3R)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 428.32 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 176748824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).