[3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

C18H17F3N6OS — CID 127244711

IUPAC[3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCc1cc(Nc2nccs2)cc(C2CCN(C(=O)c3cc(C(F)(F)F)[nH]n3)C2)n1
InChIInChI=1S/C18H17F3N6OS/c1-10-6-12(24-17-22-3-5-29-17)7-13(23-10)11-2-4-27(9-11)16(28)14-8-15(26-25-14)18(19,20)21/h3,5-8,11H,2,4,9H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyMQPIPZDPJISEJP-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.96
Rot. Bonds4

About [3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

[3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 127244711) has the molecular formula C18H17F3N6OS and a molecular weight of 422.44 g/mol. Its IUPAC name is [3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID127244711
Molecular FormulaC18H17F3N6OS
Molecular Weight422.44 g/mol
Exact Mass422.11
IUPAC Name[3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCc1cc(Nc2nccs2)cc(C2CCN(C(=O)c3cc(C(F)(F)F)[nH]n3)C2)n1
InChIInChI=1S/C18H17F3N6OS/c1-10-6-12(24-17-22-3-5-29-17)7-13(23-10)11-2-4-27(9-11)16(28)14-8-15(26-25-14)18(19,20)21/h3,5-8,11H,2,4,9H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyMQPIPZDPJISEJP-UHFFFAOYSA-N
XLogP3.96
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 127244711) is [3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is Cc1cc(Nc2nccs2)cc(C2CCN(C(=O)c3cc(C(F)(F)F)[nH]n3)C2)n1.
What is the InChIKey of [3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is MQPIPZDPJISEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6OS/c1-10-6-12(24-17-22-3-5-29-17)7-13(23-10)11-2-4-27(9-11)16(28)14-8-15(26-25-14)18(19,20)21/h3,5-8,11H,2,4,9H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of [3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
[3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 422.44 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 127244711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).