N-[(2,4-difluorophenyl)methyl]-8,9-dihydroxy-1-oxo-2-propan-2-yl-3'-propan-2-yloxyspiro[3,8-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide

C25H31F2N3O5 — CID 134377121

IUPACN-[(2,4-difluorophenyl)methyl]-8,9-dihydroxy-1-oxo-2-propan-2-yl-3'-propan-2-yloxyspiro[3,8-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
SMILESCC(C)OC1CC2(C1)CN(C(C)C)C(=O)C1=C(O)C(O)C(C(=O)NCc3ccc(F)cc3F)=CN12
InChIInChI=1S/C25H31F2N3O5/c1-13(2)29-12-25(8-17(9-25)35-14(3)4)30-11-18(21(31)22(32)20(30)24(29)34)23(33)28-10-15-5-6-16(26)7-19(15)27/h5-7,11,13-14,17,21,31-32H,8-10,12H2,1-4H3,(H,28,33)
InChIKeyIFGFFQBJPPBFKV-UHFFFAOYSA-N
MW491.54 g/mol
LogP2.49
Rot. Bonds6

About N-[(2,4-difluorophenyl)methyl]-8,9-dihydroxy-1-oxo-2-propan-2-yl-3'-propan-2-yloxyspiro[3,8-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide

N-[(2,4-difluorophenyl)methyl]-8,9-dihydroxy-1-oxo-2-propan-2-yl-3'-propan-2-yloxyspiro[3,8-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide (PubChem CID 134377121) has the molecular formula C25H31F2N3O5 and a molecular weight of 491.54 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-8,9-dihydroxy-1-oxo-2-propan-2-yl-3'-propan-2-yloxyspiro[3,8-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-8,9-dihydroxy-1-oxo-2-propan-2-yl-3'-propan-2-yloxyspiro[3,8-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
PubChem CID134377121
Molecular FormulaC25H31F2N3O5
Molecular Weight491.54 g/mol
Exact Mass491.22
IUPAC NameN-[(2,4-difluorophenyl)methyl]-8,9-dihydroxy-1-oxo-2-propan-2-yl-3'-propan-2-yloxyspiro[3,8-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
SMILESCC(C)OC1CC2(C1)CN(C(C)C)C(=O)C1=C(O)C(O)C(C(=O)NCc3ccc(F)cc3F)=CN12
InChIInChI=1S/C25H31F2N3O5/c1-13(2)29-12-25(8-17(9-25)35-14(3)4)30-11-18(21(31)22(32)20(30)24(29)34)23(33)28-10-15-5-6-16(26)7-19(15)27/h5-7,11,13-14,17,21,31-32H,8-10,12H2,1-4H3,(H,28,33)
InChIKeyIFGFFQBJPPBFKV-UHFFFAOYSA-N
XLogP2.49
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-10,11-dihydroxy-8-oxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide
CID 134567991
(2'S,4S)-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2'-(methoxymethyl)-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90312426
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2'-(methoxymethyl)-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride
CID 140649131
N-[(2,4-difluorophenyl)methyl]-3'-hydroxy-1,8-dioxo-9-phenylmethoxy-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
CID 126581351
(2'R,4S)-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2'-(methoxymethyl)-8-oxo-2-propan-2-ylspiro[1,3-dihydropyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 134377160
(2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-15,16-dihydroxy-18-oxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
CID 130181110
(2R)-N-[(2,4-difluorophenyl)methyl]-2-(ethylamino)-9,10-dihydroxy-6-methyl-7-oxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 146205798
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-methyl-1,8-dioxo-3'-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
CID 90312506
4-amino-N-[(2,4-difluorophenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 62223612
N-[(2,4-difluorophenyl)methyl]-2-hydroxy-9-methoxy-4,6-dimethyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 153355394
[7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate
CID 158507453
(5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-3,5-dimethyl-8,11-dioxo-4-propan-2-yl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 126542512

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-8,9-dihydroxy-1-oxo-2-propan-2-yl-3'-propan-2-yloxyspiro[3,8-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-8,9-dihydroxy-1-oxo-2-propan-2-yl-3'-propan-2-yloxyspiro[3,8-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide (CID 134377121) is N-[(2,4-difluorophenyl)methyl]-8,9-dihydroxy-1-oxo-2-propan-2-yl-3'-propan-2-yloxyspiro[3,8-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-8,9-dihydroxy-1-oxo-2-propan-2-yl-3'-propan-2-yloxyspiro[3,8-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-8,9-dihydroxy-1-oxo-2-propan-2-yl-3'-propan-2-yloxyspiro[3,8-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide is CC(C)OC1CC2(C1)CN(C(C)C)C(=O)C1=C(O)C(O)C(C(=O)NCc3ccc(F)cc3F)=CN12.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-8,9-dihydroxy-1-oxo-2-propan-2-yl-3'-propan-2-yloxyspiro[3,8-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide?
The InChIKey is IFGFFQBJPPBFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O5/c1-13(2)29-12-25(8-17(9-25)35-14(3)4)30-11-18(21(31)22(32)20(30)24(29)34)23(33)28-10-15-5-6-16(26)7-19(15)27/h5-7,11,13-14,17,21,31-32H,8-10,12H2,1-4H3,(H,28,33).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-8,9-dihydroxy-1-oxo-2-propan-2-yl-3'-propan-2-yloxyspiro[3,8-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide?
N-[(2,4-difluorophenyl)methyl]-8,9-dihydroxy-1-oxo-2-propan-2-yl-3'-propan-2-yloxyspiro[3,8-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide has a molecular weight of 491.54 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-8,9-dihydroxy-1-oxo-2-propan-2-yl-3'-propan-2-yloxyspiro[3,8-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide is sourced from PubChem (CID 134377121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).