(2S)-2-[3-[8-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxoimidazo[1,5-a]pyrazin-2-yl]phenyl]-N-methanimidoyl-N-methylpropanimidamide

C27H33F2N7O — CID 169246828

IUPAC(2S)-2-[3-[8-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxoimidazo[1,5-a]pyrazin-2-yl]phenyl]-N-methanimidoyl-N-methylpropanimidamide
SMILES[H]/N=C(/[C@@H](C)c1cccc(-n2cc3c(C4CC4)nc(CN4CCC(F)(F)[C@H](C)C4)cn3c2=O)c1)N(C)/C=N/[H]
InChIInChI=1S/C27H33F2N7O/c1-17-12-34(10-9-27(17,28)29)13-21-14-36-23(24(32-21)19-7-8-19)15-35(26(36)37)22-6-4-5-20(11-22)18(2)25(31)33(3)16-30/h4-6,11,14-19,30-31H,7-10,12-13H2,1-3H3/b30-16+,31-25-/t17-,18+/m1/s1
InChIKeyWOGUQDNRDMMRAC-FDIHDIMLSA-N
MW509.61 g/mol
LogP4.46
Rot. Bonds7

About (2S)-2-[3-[8-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxoimidazo[1,5-a]pyrazin-2-yl]phenyl]-N-methanimidoyl-N-methylpropanimidamide

(2S)-2-[3-[8-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxoimidazo[1,5-a]pyrazin-2-yl]phenyl]-N-methanimidoyl-N-methylpropanimidamide (PubChem CID 169246828) has the molecular formula C27H33F2N7O and a molecular weight of 509.61 g/mol. Its IUPAC name is (2S)-2-[3-[8-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxoimidazo[1,5-a]pyrazin-2-yl]phenyl]-N-methanimidoyl-N-methylpropanimidamide.

Molecular Properties

Compound Name(2S)-2-[3-[8-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxoimidazo[1,5-a]pyrazin-2-yl]phenyl]-N-methanimidoyl-N-methylpropanimidamide
PubChem CID169246828
Molecular FormulaC27H33F2N7O
Molecular Weight509.61 g/mol
Exact Mass509.27
IUPAC Name(2S)-2-[3-[8-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxoimidazo[1,5-a]pyrazin-2-yl]phenyl]-N-methanimidoyl-N-methylpropanimidamide
SMILES[H]/N=C(/[C@@H](C)c1cccc(-n2cc3c(C4CC4)nc(CN4CCC(F)(F)[C@H](C)C4)cn3c2=O)c1)N(C)/C=N/[H]
InChIInChI=1S/C27H33F2N7O/c1-17-12-34(10-9-27(17,28)29)13-21-14-36-23(24(32-21)19-7-8-19)15-35(26(36)37)22-6-4-5-20(11-22)18(2)25(31)33(3)16-30/h4-6,11,14-19,30-31H,7-10,12-13H2,1-3H3/b30-16+,31-25-/t17-,18+/m1/s1
InChIKeyWOGUQDNRDMMRAC-FDIHDIMLSA-N
XLogP4.46
TPSA93.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[8-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxoimidazo[1,5-a]pyrazin-2-yl]phenyl]-N-methanimidoyl-N-methylpropanimidamide?
The IUPAC name of (2S)-2-[3-[8-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxoimidazo[1,5-a]pyrazin-2-yl]phenyl]-N-methanimidoyl-N-methylpropanimidamide (CID 169246828) is (2S)-2-[3-[8-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxoimidazo[1,5-a]pyrazin-2-yl]phenyl]-N-methanimidoyl-N-methylpropanimidamide.
What is the SMILES notation for (2S)-2-[3-[8-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxoimidazo[1,5-a]pyrazin-2-yl]phenyl]-N-methanimidoyl-N-methylpropanimidamide?
The canonical SMILES for (2S)-2-[3-[8-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxoimidazo[1,5-a]pyrazin-2-yl]phenyl]-N-methanimidoyl-N-methylpropanimidamide is [H]/N=C(/[C@@H](C)c1cccc(-n2cc3c(C4CC4)nc(CN4CCC(F)(F)[C@H](C)C4)cn3c2=O)c1)N(C)/C=N/[H].
What is the InChIKey of (2S)-2-[3-[8-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxoimidazo[1,5-a]pyrazin-2-yl]phenyl]-N-methanimidoyl-N-methylpropanimidamide?
The InChIKey is WOGUQDNRDMMRAC-FDIHDIMLSA-N. The full InChI is InChI=1S/C27H33F2N7O/c1-17-12-34(10-9-27(17,28)29)13-21-14-36-23(24(32-21)19-7-8-19)15-35(26(36)37)22-6-4-5-20(11-22)18(2)25(31)33(3)16-30/h4-6,11,14-19,30-31H,7-10,12-13H2,1-3H3/b30-16+,31-25-/t17-,18+/m1/s1.
What are the key properties of (2S)-2-[3-[8-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxoimidazo[1,5-a]pyrazin-2-yl]phenyl]-N-methanimidoyl-N-methylpropanimidamide?
(2S)-2-[3-[8-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxoimidazo[1,5-a]pyrazin-2-yl]phenyl]-N-methanimidoyl-N-methylpropanimidamide has a molecular weight of 509.61 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[8-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxoimidazo[1,5-a]pyrazin-2-yl]phenyl]-N-methanimidoyl-N-methylpropanimidamide is sourced from PubChem (CID 169246828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).