[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone

C29H36FN7O2 — CID 139491856

IUPAC[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccc(F)cn3)[C@H](CO)C2)c(C)c1NC1CCN(c2cccnn2)CC1
InChIInChI=1S/C29H36FN7O2/c1-19-15-20(2)28(33-23-8-11-35(12-9-23)26-5-4-10-32-34-26)21(3)27(19)29(39)36-13-14-37(24(17-36)18-38)25-7-6-22(30)16-31-25/h4-7,10,15-16,23-24,33,38H,8-9,11-14,17-18H2,1-3H3/t24-/m0/s1
InChIKeyYTQAUCZNPTYTRY-DEOSSOPVSA-N
MW533.65 g/mol
LogP3.34
Rot. Bonds6

About [(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone

[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone (PubChem CID 139491856) has the molecular formula C29H36FN7O2 and a molecular weight of 533.65 g/mol. Its IUPAC name is [(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone.

Molecular Properties

Compound Name[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone
PubChem CID139491856
Molecular FormulaC29H36FN7O2
Molecular Weight533.65 g/mol
Exact Mass533.29
IUPAC Name[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccc(F)cn3)[C@H](CO)C2)c(C)c1NC1CCN(c2cccnn2)CC1
InChIInChI=1S/C29H36FN7O2/c1-19-15-20(2)28(33-23-8-11-35(12-9-23)26-5-4-10-32-34-26)21(3)27(19)29(39)36-13-14-37(24(17-36)18-38)25-7-6-22(30)16-31-25/h4-7,10,15-16,23-24,33,38H,8-9,11-14,17-18H2,1-3H3/t24-/m0/s1
InChIKeyYTQAUCZNPTYTRY-DEOSSOPVSA-N
XLogP3.34
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone?
The IUPAC name of [(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone (CID 139491856) is [(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone.
What is the SMILES notation for [(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone?
The canonical SMILES for [(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone is Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)cn3)[C@H](CO)C2)c(C)c1NC1CCN(c2cccnn2)CC1.
What is the InChIKey of [(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone?
The InChIKey is YTQAUCZNPTYTRY-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H36FN7O2/c1-19-15-20(2)28(33-23-8-11-35(12-9-23)26-5-4-10-32-34-26)21(3)27(19)29(39)36-13-14-37(24(17-36)18-38)25-7-6-22(30)16-31-25/h4-7,10,15-16,23-24,33,38H,8-9,11-14,17-18H2,1-3H3/t24-/m0/s1.
What are the key properties of [(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone?
[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone has a molecular weight of 533.65 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone is sourced from PubChem (CID 139491856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).