5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide

C18H18F2N6O3S — CID 58465084

IUPAC5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1C[C@H](O)[C@@H](O)C1
InChIInChI=1S/C18H18F2N6O3S/c1-25-18(26-6-11(27)12(28)7-26)10(5-22-25)23-16(29)14-15(21)30-17(24-14)13-8(19)3-2-4-9(13)20/h2-5,11-12,27-28H,6-7,21H2,1H3,(H,23,29)/t11-,12-/m0/s1
InChIKeyIORCJDFLJDHQFD-RYUDHWBXSA-N
MW436.44 g/mol
LogP1.20
Rot. Bonds4

About 5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide

5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 58465084) has the molecular formula C18H18F2N6O3S and a molecular weight of 436.44 g/mol. Its IUPAC name is 5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID58465084
Molecular FormulaC18H18F2N6O3S
Molecular Weight436.44 g/mol
Exact Mass436.11
IUPAC Name5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1C[C@H](O)[C@@H](O)C1
InChIInChI=1S/C18H18F2N6O3S/c1-25-18(26-6-11(27)12(28)7-26)10(5-22-25)23-16(29)14-15(21)30-17(24-14)13-8(19)3-2-4-9(13)20/h2-5,11-12,27-28H,6-7,21H2,1H3,(H,23,29)/t11-,12-/m0/s1
InChIKeyIORCJDFLJDHQFD-RYUDHWBXSA-N
XLogP1.20
TPSA129.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 58465084) is 5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1C[C@H](O)[C@@H](O)C1.
What is the InChIKey of 5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is IORCJDFLJDHQFD-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H18F2N6O3S/c1-25-18(26-6-11(27)12(28)7-26)10(5-22-25)23-16(29)14-15(21)30-17(24-14)13-8(19)3-2-4-9(13)20/h2-5,11-12,27-28H,6-7,21H2,1H3,(H,23,29)/t11-,12-/m0/s1.
What are the key properties of 5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 436.44 g/mol, XLogP of 1.20, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58465084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).