N-[3-[3-amino-7-ethyl-2-methyl-1,1-dioxo-7a-[3-(pyridin-4-ylmethyl)pentyl]-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide

C32H38F2N6O3S — CID 123449721

IUPACN-[3-[3-amino-7-ethyl-2-methyl-1,1-dioxo-7a-[3-(pyridin-4-ylmethyl)pentyl]-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESCCC(CCC12C(CC)CCC1(c1cc(NC(=O)c3ccc(F)cn3)ccc1F)N=C(N)N(C)S2(=O)=O)Cc1ccncc1
InChIInChI=1S/C32H38F2N6O3S/c1-4-21(18-22-12-16-36-17-13-22)10-15-32-23(5-2)11-14-31(32,39-30(35)40(3)44(32,42)43)26-19-25(7-8-27(26)34)38-29(41)28-9-6-24(33)20-37-28/h6-9,12-13,16-17,19-21,23H,4-5,10-11,14-15,18H2,1-3H3,(H2,35,39)(H,38,41)
InChIKeyLALPJQDNNBKOGH-UHFFFAOYSA-N
MW624.76 g/mol
LogP5.40
Rot. Bonds10

About N-[3-[3-amino-7-ethyl-2-methyl-1,1-dioxo-7a-[3-(pyridin-4-ylmethyl)pentyl]-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide

N-[3-[3-amino-7-ethyl-2-methyl-1,1-dioxo-7a-[3-(pyridin-4-ylmethyl)pentyl]-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 123449721) has the molecular formula C32H38F2N6O3S and a molecular weight of 624.76 g/mol. Its IUPAC name is N-[3-[3-amino-7-ethyl-2-methyl-1,1-dioxo-7a-[3-(pyridin-4-ylmethyl)pentyl]-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-amino-7-ethyl-2-methyl-1,1-dioxo-7a-[3-(pyridin-4-ylmethyl)pentyl]-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
PubChem CID123449721
Molecular FormulaC32H38F2N6O3S
Molecular Weight624.76 g/mol
Exact Mass624.27
IUPAC NameN-[3-[3-amino-7-ethyl-2-methyl-1,1-dioxo-7a-[3-(pyridin-4-ylmethyl)pentyl]-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESCCC(CCC12C(CC)CCC1(c1cc(NC(=O)c3ccc(F)cn3)ccc1F)N=C(N)N(C)S2(=O)=O)Cc1ccncc1
InChIInChI=1S/C32H38F2N6O3S/c1-4-21(18-22-12-16-36-17-13-22)10-15-32-23(5-2)11-14-31(32,39-30(35)40(3)44(32,42)43)26-19-25(7-8-27(26)34)38-29(41)28-9-6-24(33)20-37-28/h6-9,12-13,16-17,19-21,23H,4-5,10-11,14-15,18H2,1-3H3,(H2,35,39)(H,38,41)
InChIKeyLALPJQDNNBKOGH-UHFFFAOYSA-N
XLogP5.40
TPSA130.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.76
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[3-amino-7-ethyl-2-methyl-1,1-dioxo-7a-[3-(pyridin-4-ylmethyl)pentyl]-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-(6-acetyl-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 78077554
N-[3-(3-amino-7,7-difluoro-1,1-dihydroxy-2-methyl-5,6,8,8a-tetrahydro-1λ4,2,4-benzothiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 137355689
N-[3-(3-amino-2-methyl-1,1-dioxo-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 123957946
N-[3-[(4aS)-3-amino-2-methyl-1,1,6-trioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 138722346
N-[3-(3-amino-1,1-dihydroxy-2-methyl-6-oxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 137356208
N-[3-(3-amino-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 78077777
N-[3-[(5R,6S)-3-amino-6-[[ethyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 137468713
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 77143112
N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118190070
N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 75603740
N-[3-[(2S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 123976579
N-[3-[(5R,6S)-3-amino-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 126572930

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-7-ethyl-2-methyl-1,1-dioxo-7a-[3-(pyridin-4-ylmethyl)pentyl]-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[3-[3-amino-7-ethyl-2-methyl-1,1-dioxo-7a-[3-(pyridin-4-ylmethyl)pentyl]-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide (CID 123449721) is N-[3-[3-amino-7-ethyl-2-methyl-1,1-dioxo-7a-[3-(pyridin-4-ylmethyl)pentyl]-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[3-amino-7-ethyl-2-methyl-1,1-dioxo-7a-[3-(pyridin-4-ylmethyl)pentyl]-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[3-[3-amino-7-ethyl-2-methyl-1,1-dioxo-7a-[3-(pyridin-4-ylmethyl)pentyl]-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide is CCC(CCC12C(CC)CCC1(c1cc(NC(=O)c3ccc(F)cn3)ccc1F)N=C(N)N(C)S2(=O)=O)Cc1ccncc1.
What is the InChIKey of N-[3-[3-amino-7-ethyl-2-methyl-1,1-dioxo-7a-[3-(pyridin-4-ylmethyl)pentyl]-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is LALPJQDNNBKOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N6O3S/c1-4-21(18-22-12-16-36-17-13-22)10-15-32-23(5-2)11-14-31(32,39-30(35)40(3)44(32,42)43)26-19-25(7-8-27(26)34)38-29(41)28-9-6-24(33)20-37-28/h6-9,12-13,16-17,19-21,23H,4-5,10-11,14-15,18H2,1-3H3,(H2,35,39)(H,38,41).
What are the key properties of N-[3-[3-amino-7-ethyl-2-methyl-1,1-dioxo-7a-[3-(pyridin-4-ylmethyl)pentyl]-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
N-[3-[3-amino-7-ethyl-2-methyl-1,1-dioxo-7a-[3-(pyridin-4-ylmethyl)pentyl]-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 624.76 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-amino-7-ethyl-2-methyl-1,1-dioxo-7a-[3-(pyridin-4-ylmethyl)pentyl]-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 123449721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).