[(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(1S)-2-fluoro-2-methylcyclopropyl]methanone

C20H25ClFN7O — CID 164979667

IUPAC[(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(1S)-2-fluoro-2-methylcyclopropyl]methanone
SMILESCn1cc(Nc2ncc(Cl)c(N3C[C@@H]4CN(C(=O)[C@@H]5CC5(C)F)C[C@]4(C)C3)n2)cn1
InChIInChI=1S/C20H25ClFN7O/c1-19-10-28(7-12(19)8-29(11-19)17(30)14-4-20(14,2)22)16-15(21)6-23-18(26-16)25-13-5-24-27(3)9-13/h5-6,9,12,14H,4,7-8,10-11H2,1-3H3,(H,23,25,26)/t12-,14+,19+,20?/m1/s1
InChIKeyRGPORJUKZSDSTM-URVAHEGOSA-N
MW433.92 g/mol
LogP2.64
Rot. Bonds4

About [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(1S)-2-fluoro-2-methylcyclopropyl]methanone

[(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(1S)-2-fluoro-2-methylcyclopropyl]methanone (PubChem CID 164979667) has the molecular formula C20H25ClFN7O and a molecular weight of 433.92 g/mol. Its IUPAC name is [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(1S)-2-fluoro-2-methylcyclopropyl]methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(1S)-2-fluoro-2-methylcyclopropyl]methanone
PubChem CID164979667
Molecular FormulaC20H25ClFN7O
Molecular Weight433.92 g/mol
Exact Mass433.18
IUPAC Name[(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(1S)-2-fluoro-2-methylcyclopropyl]methanone
SMILESCn1cc(Nc2ncc(Cl)c(N3C[C@@H]4CN(C(=O)[C@@H]5CC5(C)F)C[C@]4(C)C3)n2)cn1
InChIInChI=1S/C20H25ClFN7O/c1-19-10-28(7-12(19)8-29(11-19)17(30)14-4-20(14,2)22)16-15(21)6-23-18(26-16)25-13-5-24-27(3)9-13/h5-6,9,12,14H,4,7-8,10-11H2,1-3H3,(H,23,25,26)/t12-,14+,19+,20?/m1/s1
InChIKeyRGPORJUKZSDSTM-URVAHEGOSA-N
XLogP2.64
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(1S)-2-fluoro-2-methylcyclopropyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(1S)-2-fluoro-2-methylcyclopropyl]methanone?
The IUPAC name of [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(1S)-2-fluoro-2-methylcyclopropyl]methanone (CID 164979667) is [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(1S)-2-fluoro-2-methylcyclopropyl]methanone.
What is the SMILES notation for [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(1S)-2-fluoro-2-methylcyclopropyl]methanone?
The canonical SMILES for [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(1S)-2-fluoro-2-methylcyclopropyl]methanone is Cn1cc(Nc2ncc(Cl)c(N3C[C@@H]4CN(C(=O)[C@@H]5CC5(C)F)C[C@]4(C)C3)n2)cn1.
What is the InChIKey of [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(1S)-2-fluoro-2-methylcyclopropyl]methanone?
The InChIKey is RGPORJUKZSDSTM-URVAHEGOSA-N. The full InChI is InChI=1S/C20H25ClFN7O/c1-19-10-28(7-12(19)8-29(11-19)17(30)14-4-20(14,2)22)16-15(21)6-23-18(26-16)25-13-5-24-27(3)9-13/h5-6,9,12,14H,4,7-8,10-11H2,1-3H3,(H,23,25,26)/t12-,14+,19+,20?/m1/s1.
What are the key properties of [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(1S)-2-fluoro-2-methylcyclopropyl]methanone?
[(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(1S)-2-fluoro-2-methylcyclopropyl]methanone has a molecular weight of 433.92 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(1S)-2-fluoro-2-methylcyclopropyl]methanone is sourced from PubChem (CID 164979667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).