N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]acetamide

C23H24F3N5O — CID 171566677

IUPACN-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]acetamide
SMILESCC(=O)NCC=Cc1cc2/c(=N/[C@H](C)c3cccc(C(F)F)c3F)nc(C)n(C)c2cn1
InChIInChI=1S/C23H24F3N5O/c1-13(17-8-5-9-18(21(17)24)22(25)26)29-23-19-11-16(7-6-10-27-15(3)32)28-12-20(19)31(4)14(2)30-23/h5-9,11-13,22H,10H2,1-4H3,(H,27,32)/b7-6?,29-23-/t13-/m1/s1
InChIKeyRPBUOTJRXSFBAB-RZBTUGIISA-N
MW443.47 g/mol
LogP4.16
Rot. Bonds6

About N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]acetamide

N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]acetamide (PubChem CID 171566677) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]acetamide
PubChem CID171566677
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC NameN-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]acetamide
SMILESCC(=O)NCC=Cc1cc2/c(=N/[C@H](C)c3cccc(C(F)F)c3F)nc(C)n(C)c2cn1
InChIInChI=1S/C23H24F3N5O/c1-13(17-8-5-9-18(21(17)24)22(25)26)29-23-19-11-16(7-6-10-27-15(3)32)28-12-20(19)31(4)14(2)30-23/h5-9,11-13,22H,10H2,1-4H3,(H,27,32)/b7-6?,29-23-/t13-/m1/s1
InChIKeyRPBUOTJRXSFBAB-RZBTUGIISA-N
XLogP4.16
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]acetamide?
The IUPAC name of N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]acetamide (CID 171566677) is N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]acetamide.
What is the SMILES notation for N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]acetamide?
The canonical SMILES for N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]acetamide is CC(=O)NCC=Cc1cc2/c(=N/[C@H](C)c3cccc(C(F)F)c3F)nc(C)n(C)c2cn1.
What is the InChIKey of N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]acetamide?
The InChIKey is RPBUOTJRXSFBAB-RZBTUGIISA-N. The full InChI is InChI=1S/C23H24F3N5O/c1-13(17-8-5-9-18(21(17)24)22(25)26)29-23-19-11-16(7-6-10-27-15(3)32)28-12-20(19)31(4)14(2)30-23/h5-9,11-13,22H,10H2,1-4H3,(H,27,32)/b7-6?,29-23-/t13-/m1/s1.
What are the key properties of N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]acetamide?
N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]acetamide has a molecular weight of 443.47 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]acetamide is sourced from PubChem (CID 171566677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).