[1-(difluoromethyl)pyrazol-3-yl]-[(3R)-3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]methanone

C18H18F2N6OS — CID 124963423

IUPAC[1-(difluoromethyl)pyrazol-3-yl]-[(3R)-3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]methanone
SMILESCc1cc(Nc2nccs2)cc([C@@H]2CCN(C(=O)c3ccn(C(F)F)n3)C2)n1
InChIInChI=1S/C18H18F2N6OS/c1-11-8-13(23-18-21-4-7-28-18)9-15(22-11)12-2-5-25(10-12)16(27)14-3-6-26(24-14)17(19)20/h3-4,6-9,12,17H,2,5,10H2,1H3,(H,21,22,23)/t12-/m1/s1
InChIKeyHQEJIECQYRNACO-GFCCVEGCSA-N
MW404.45 g/mol
LogP3.81
Rot. Bonds5

About [1-(difluoromethyl)pyrazol-3-yl]-[(3R)-3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]methanone

[1-(difluoromethyl)pyrazol-3-yl]-[(3R)-3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]methanone (PubChem CID 124963423) has the molecular formula C18H18F2N6OS and a molecular weight of 404.45 g/mol. Its IUPAC name is [1-(difluoromethyl)pyrazol-3-yl]-[(3R)-3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(difluoromethyl)pyrazol-3-yl]-[(3R)-3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]methanone
PubChem CID124963423
Molecular FormulaC18H18F2N6OS
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name[1-(difluoromethyl)pyrazol-3-yl]-[(3R)-3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]methanone
SMILESCc1cc(Nc2nccs2)cc([C@@H]2CCN(C(=O)c3ccn(C(F)F)n3)C2)n1
InChIInChI=1S/C18H18F2N6OS/c1-11-8-13(23-18-21-4-7-28-18)9-15(22-11)12-2-5-25(10-12)16(27)14-3-6-26(24-14)17(19)20/h3-4,6-9,12,17H,2,5,10H2,1H3,(H,21,22,23)/t12-/m1/s1
InChIKeyHQEJIECQYRNACO-GFCCVEGCSA-N
XLogP3.81
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)pyrazol-3-yl]-[(3R)-3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(difluoromethyl)pyrazol-3-yl]-[(3R)-3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]methanone (CID 124963423) is [1-(difluoromethyl)pyrazol-3-yl]-[(3R)-3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(difluoromethyl)pyrazol-3-yl]-[(3R)-3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(difluoromethyl)pyrazol-3-yl]-[(3R)-3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]methanone is Cc1cc(Nc2nccs2)cc([C@@H]2CCN(C(=O)c3ccn(C(F)F)n3)C2)n1.
What is the InChIKey of [1-(difluoromethyl)pyrazol-3-yl]-[(3R)-3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]methanone?
The InChIKey is HQEJIECQYRNACO-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18F2N6OS/c1-11-8-13(23-18-21-4-7-28-18)9-15(22-11)12-2-5-25(10-12)16(27)14-3-6-26(24-14)17(19)20/h3-4,6-9,12,17H,2,5,10H2,1H3,(H,21,22,23)/t12-/m1/s1.
What are the key properties of [1-(difluoromethyl)pyrazol-3-yl]-[(3R)-3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]methanone?
[1-(difluoromethyl)pyrazol-3-yl]-[(3R)-3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]methanone has a molecular weight of 404.45 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)pyrazol-3-yl]-[(3R)-3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124963423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).