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

C18H18F3N7OS — CID 124973749

IUPAC[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCc1nc(Nc2ncc(C)s2)cc([C@H]2CCN(C(=O)c3cc(C(F)(F)F)[nH]n3)C2)n1
InChIInChI=1S/C18H18F3N7OS/c1-9-7-22-17(30-9)25-15-6-12(23-10(2)24-15)11-3-4-28(8-11)16(29)13-5-14(27-26-13)18(19,20)21/h5-7,11H,3-4,8H2,1-2H3,(H,26,27)(H,22,23,24,25)/t11-/m0/s1
InChIKeyKMEZUVHFKZRILM-NSHDSACASA-N
MW437.45 g/mol
LogP3.67
Rot. Bonds4

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

[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 124973749) has the molecular formula C18H18F3N7OS and a molecular weight of 437.45 g/mol. Its IUPAC name is [(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID124973749
Molecular FormulaC18H18F3N7OS
Molecular Weight437.45 g/mol
Exact Mass437.12
IUPAC Name[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCc1nc(Nc2ncc(C)s2)cc([C@H]2CCN(C(=O)c3cc(C(F)(F)F)[nH]n3)C2)n1
InChIInChI=1S/C18H18F3N7OS/c1-9-7-22-17(30-9)25-15-6-12(23-10(2)24-15)11-3-4-28(8-11)16(29)13-5-14(27-26-13)18(19,20)21/h5-7,11H,3-4,8H2,1-2H3,(H,26,27)(H,22,23,24,25)/t11-/m0/s1
InChIKeyKMEZUVHFKZRILM-NSHDSACASA-N
XLogP3.67
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 124973749) is [(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is Cc1nc(Nc2ncc(C)s2)cc([C@H]2CCN(C(=O)c3cc(C(F)(F)F)[nH]n3)C2)n1.
What is the InChIKey of [(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is KMEZUVHFKZRILM-NSHDSACASA-N. The full InChI is InChI=1S/C18H18F3N7OS/c1-9-7-22-17(30-9)25-15-6-12(23-10(2)24-15)11-3-4-28(8-11)16(29)13-5-14(27-26-13)18(19,20)21/h5-7,11H,3-4,8H2,1-2H3,(H,26,27)(H,22,23,24,25)/t11-/m0/s1.
What are the key properties of [(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 437.45 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 124973749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).