[4-amino-2-[[1-[(6-pyridin-3-yl-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone

C25H22F2N6O3S2 — CID 10482839

IUPAC[4-amino-2-[[1-[(6-pyridin-3-yl-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
SMILESNc1nc(NC2CCN(S(=O)(=O)c3ccc(-c4cccnc4)nc3)CC2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C25H22F2N6O3S2/c26-18-4-1-5-19(27)21(18)22(34)23-24(28)32-25(37-23)31-16-8-11-33(12-9-16)38(35,36)17-6-7-20(30-14-17)15-3-2-10-29-13-15/h1-7,10,13-14,16H,8-9,11-12,28H2,(H,31,32)
InChIKeyKHSNNOFKGQHBLM-UHFFFAOYSA-N
MW556.62 g/mol
LogP3.96
Rot. Bonds7

About [4-amino-2-[[1-[(6-pyridin-3-yl-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone

[4-amino-2-[[1-[(6-pyridin-3-yl-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (PubChem CID 10482839) has the molecular formula C25H22F2N6O3S2 and a molecular weight of 556.62 g/mol. Its IUPAC name is [4-amino-2-[[1-[(6-pyridin-3-yl-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[[1-[(6-pyridin-3-yl-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
PubChem CID10482839
Molecular FormulaC25H22F2N6O3S2
Molecular Weight556.62 g/mol
Exact Mass556.12
IUPAC Name[4-amino-2-[[1-[(6-pyridin-3-yl-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
SMILESNc1nc(NC2CCN(S(=O)(=O)c3ccc(-c4cccnc4)nc3)CC2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C25H22F2N6O3S2/c26-18-4-1-5-19(27)21(18)22(34)23-24(28)32-25(37-23)31-16-8-11-33(12-9-16)38(35,36)17-6-7-20(30-14-17)15-3-2-10-29-13-15/h1-7,10,13-14,16H,8-9,11-12,28H2,(H,31,32)
InChIKeyKHSNNOFKGQHBLM-UHFFFAOYSA-N
XLogP3.96
TPSA131.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-amino-2-[[1-[(6-pyridin-3-yl-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[[1-[(6-pyridin-3-yl-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
The IUPAC name of [4-amino-2-[[1-[(6-pyridin-3-yl-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (CID 10482839) is [4-amino-2-[[1-[(6-pyridin-3-yl-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[[1-[(6-pyridin-3-yl-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[[1-[(6-pyridin-3-yl-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is Nc1nc(NC2CCN(S(=O)(=O)c3ccc(-c4cccnc4)nc3)CC2)sc1C(=O)c1c(F)cccc1F.
What is the InChIKey of [4-amino-2-[[1-[(6-pyridin-3-yl-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
The InChIKey is KHSNNOFKGQHBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O3S2/c26-18-4-1-5-19(27)21(18)22(34)23-24(28)32-25(37-23)31-16-8-11-33(12-9-16)38(35,36)17-6-7-20(30-14-17)15-3-2-10-29-13-15/h1-7,10,13-14,16H,8-9,11-12,28H2,(H,31,32).
What are the key properties of [4-amino-2-[[1-[(6-pyridin-3-yl-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
[4-amino-2-[[1-[(6-pyridin-3-yl-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone has a molecular weight of 556.62 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[[1-[(6-pyridin-3-yl-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 10482839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).