[(3R,5S)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methanamine

C18H19F4N7 — CID 139357651

IUPAC[(3R,5S)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methanamine
SMILESC[C@H]1CN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C[C@@H](CN)C1(F)F
InChIInChI=1S/C18H19F4N7/c1-10-7-28(8-11(4-23)18(10,21)22)14-2-3-24-17(27-14)13-5-26-15-6-25-12(16(19)20)9-29(13)15/h2-3,5-6,9-11,16H,4,7-8,23H2,1H3/t10-,11+/m0/s1
InChIKeyAJCYXXJVSUGMEQ-WDEREUQCSA-N
MW409.39 g/mol
LogP2.79
Rot. Bonds4

About [(3R,5S)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methanamine

[(3R,5S)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methanamine (PubChem CID 139357651) has the molecular formula C18H19F4N7 and a molecular weight of 409.39 g/mol. Its IUPAC name is [(3R,5S)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3R,5S)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methanamine
PubChem CID139357651
Molecular FormulaC18H19F4N7
Molecular Weight409.39 g/mol
Exact Mass409.16
IUPAC Name[(3R,5S)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methanamine
SMILESC[C@H]1CN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C[C@@H](CN)C1(F)F
InChIInChI=1S/C18H19F4N7/c1-10-7-28(8-11(4-23)18(10,21)22)14-2-3-24-17(27-14)13-5-26-15-6-25-12(16(19)20)9-29(13)15/h2-3,5-6,9-11,16H,4,7-8,23H2,1H3/t10-,11+/m0/s1
InChIKeyAJCYXXJVSUGMEQ-WDEREUQCSA-N
XLogP2.79
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methanamine?
The IUPAC name of [(3R,5S)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methanamine (CID 139357651) is [(3R,5S)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methanamine.
What is the SMILES notation for [(3R,5S)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methanamine?
The canonical SMILES for [(3R,5S)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methanamine is C[C@H]1CN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C[C@@H](CN)C1(F)F.
What is the InChIKey of [(3R,5S)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methanamine?
The InChIKey is AJCYXXJVSUGMEQ-WDEREUQCSA-N. The full InChI is InChI=1S/C18H19F4N7/c1-10-7-28(8-11(4-23)18(10,21)22)14-2-3-24-17(27-14)13-5-26-15-6-25-12(16(19)20)9-29(13)15/h2-3,5-6,9-11,16H,4,7-8,23H2,1H3/t10-,11+/m0/s1.
What are the key properties of [(3R,5S)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methanamine?
[(3R,5S)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methanamine has a molecular weight of 409.39 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methanamine is sourced from PubChem (CID 139357651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).