N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide

C19H18F3N5O3S — CID 129202063

IUPACN-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
SMILESCN1C(N)=N[C@@]2(c3cc(NC(=O)c4ncc(F)cc4F)ccc3F)CCC[C@H]2S1(=O)=O
InChIInChI=1S/C19H18F3N5O3S/c1-27-18(23)26-19(6-2-3-15(19)31(27,29)30)12-8-11(4-5-13(12)21)25-17(28)16-14(22)7-10(20)9-24-16/h4-5,7-9,15H,2-3,6H2,1H3,(H2,23,26)(H,25,28)/t15-,19-/m1/s1
InChIKeyNWDPGGJFZUSNSI-DNVCBOLYSA-N
MW453.45 g/mol
LogP2.09
Rot. Bonds3

About N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide

N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide (PubChem CID 129202063) has the molecular formula C19H18F3N5O3S and a molecular weight of 453.45 g/mol. Its IUPAC name is N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
PubChem CID129202063
Molecular FormulaC19H18F3N5O3S
Molecular Weight453.45 g/mol
Exact Mass453.11
IUPAC NameN-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
SMILESCN1C(N)=N[C@@]2(c3cc(NC(=O)c4ncc(F)cc4F)ccc3F)CCC[C@H]2S1(=O)=O
InChIInChI=1S/C19H18F3N5O3S/c1-27-18(23)26-19(6-2-3-15(19)31(27,29)30)12-8-11(4-5-13(12)21)25-17(28)16-14(22)7-10(20)9-24-16/h4-5,7-9,15H,2-3,6H2,1H3,(H2,23,26)(H,25,28)/t15-,19-/m1/s1
InChIKeyNWDPGGJFZUSNSI-DNVCBOLYSA-N
XLogP2.09
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide?
The IUPAC name of N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide (CID 129202063) is N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide is CN1C(N)=N[C@@]2(c3cc(NC(=O)c4ncc(F)cc4F)ccc3F)CCC[C@H]2S1(=O)=O.
What is the InChIKey of N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide?
The InChIKey is NWDPGGJFZUSNSI-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H18F3N5O3S/c1-27-18(23)26-19(6-2-3-15(19)31(27,29)30)12-8-11(4-5-13(12)21)25-17(28)16-14(22)7-10(20)9-24-16/h4-5,7-9,15H,2-3,6H2,1H3,(H2,23,26)(H,25,28)/t15-,19-/m1/s1.
What are the key properties of N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide?
N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide has a molecular weight of 453.45 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide is sourced from PubChem (CID 129202063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).